tert-Butyl N-{9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-[(tert-butoxy)carbonyl]carbamate - CAS 1152172-19-4

Name: tert-Butyl N-{9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-[(tert-butoxy)carbonyl]carbamate
Brand: BOC Sciences
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Catalog:	BB003511
Product Name:	tert-Butyl N-{9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-[(tert-butoxy)carbonyl]carbamate
CAS:	1152172-19-4
Synonyms:	N,N-bis[(1,1-dimethylethoxy)carbonyl]-2',3'-O-(1-methylethylidene)-adenosine

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IUPAC Name:	tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Description:	tert-Butyl N-{9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-[(tert-butoxy)carbonyl]carbamate (CAS# 1152172-19-4) is used as a reactant in the synthesis of siderophore biosynthesis inhibitors for M. tuberculosis.
Molecular Weight:	507.54
Molecular Formula:	C23H33N5O8
Canonical SMILES:	CC1(OC2C(OC(C2O1)N3C=NC4=C3N=CN=C4N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CO)C
InChI:	InChI=1S/C23H33N5O8/c1-21(2,3)35-19(30)28(20(31)36-22(4,5)6)17-13-16(24-10-25-17)27(11-26-13)18-15-14(12(9-29)32-18)33-23(7,8)34-15/h10-12,14-15,18,29H,9H2,1-8H3/t12-,14-,15-,18-/m1/s1
InChI Key:	HAVVIXOQRJHQMM-SCFUHWHPSA-N
Boiling Point:	626.3±65.0 °C (Predicted)
Density:	1.41±0.1 g/cm³(Predicted)
MDL:	MFCD26959129
LogP:	2.91270

Publication Number	Title	Priority Date
US-10653711-B2	6-6 bicyclic aromatic ring substituted nucleoside analogues for use as PRMT5 inhibitors	20150826
WO-2017032840-A1	Novel 6-6 bicyclic aromatic ring substituted nucleoside analogues for use as prmt5 inhibitors	20150826
US-2020360416-A1	Novel 6-6 bicyclic aromatic ring substituted nucleoside analogues for use as prmt5 inhibitors	20150826
EP-3341368-B1	Novel 6-6 bicyclic aromatic ring substituted nucleoside analogues for use as prmt5 inhibitors	20150826

Complexity:	815
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	4
Defined Bond Stereocenter Count:	0
Exact Mass:	507.23291303
Formal Charge:	0
Heavy Atom Count:	36
Hydrogen Bond Acceptor Count:	11
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	507.23291303
Rotatable Bond Count:	7
Topological Polar Surface Area:	147
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7

tert-Butyl N-{9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]-9H-purin-6-yl}-N-[(tert-butoxy)carbonyl]carbamate - CAS 1152172-19-4

Technical Data

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