tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H36ClN5O7 — CID 170391959

IUPACtert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn([C@@H]3C4=CCC[C@@H](O)[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C27H36ClN5O7/c1-25(2,3)39-23(35)33(24(36)40-26(4,5)6)22-30-20(28)16-21(31-22)32(12-29-16)17-13-10-9-11-14(34)15(13)18-19(17)38-27(7,8)37-18/h10,12,14-15,17-19,34H,9,11H2,1-8H3/t14-,15-,17-,18-,19+/m1/s1
InChIKeyWZEBILJVJKXXAF-YRGVVPAESA-N
MW578.07 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 170391959) has the molecular formula C27H36ClN5O7 and a molecular weight of 578.07 g/mol. Its IUPAC name is tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID170391959
Molecular FormulaC27H36ClN5O7
Molecular Weight578.07 g/mol
Exact Mass577.23
IUPAC Nametert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn([C@@H]3C4=CCC[C@@H](O)[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C27H36ClN5O7/c1-25(2,3)39-23(35)33(24(36)40-26(4,5)6)22-30-20(28)16-21(31-22)32(12-29-16)17-13-10-9-11-14(34)15(13)18-19(17)38-27(7,8)37-18/h10,12,14-15,17-19,34H,9,11H2,1-8H3/t14-,15-,17-,18-,19+/m1/s1
InChIKeyWZEBILJVJKXXAF-YRGVVPAESA-N
XLogP4.93
TPSA138.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11993827
tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172642433
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
tert-butyl N-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86727964
tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58201211
CID 118478703
CID 118478703
tert-butyl N-[9-[(3aR,6R,6aS)-2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58451192
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[9-(2,2,4-trimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl)purin-6-yl]carbamate
CID 76789567
methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-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
CID 163885632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 170391959) is tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn([C@@H]3C4=CCC[C@@H](O)[C@@H]4[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is WZEBILJVJKXXAF-YRGVVPAESA-N. The full InChI is InChI=1S/C27H36ClN5O7/c1-25(2,3)39-23(35)33(24(36)40-26(4,5)6)22-30-20(28)16-21(31-22)32(12-29-16)17-13-10-9-11-14(34)15(13)18-19(17)38-27(7,8)37-18/h10,12,14-15,17-19,34H,9,11H2,1-8H3/t14-,15-,17-,18-,19+/m1/s1.
What are the key properties of tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 578.07 g/mol, XLogP of 4.93, 2 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 170391959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).