9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one

C29H36N8O4 — CID 129287421

IUPAC9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one
SMILESCC1O[C@H]2[C@@H](O)[C@H](n3c(=O)[nH]c4c(N)ncnc43)O[C@@H]2CN1C1CC(/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C29H36N8O4/c1-14-36(17-9-15(10-17)5-8-21-33-18-7-6-16(29(2,3)4)11-19(18)34-21)12-20-24(40-14)23(38)27(41-20)37-26-22(35-28(37)39)25(30)31-13-32-26/h5-8,11,13-15,17,20,23-24,27,38H,9-10,12H2,1-4H3,(H,33,34)(H,35,39)(H2,30,31,32)/b8-5+/t14?,15?,17?,20-,23-,24-,27-/m1/s1
InChIKeySLBODYCUZIGMCP-YKBGTVSZSA-N
MW560.66 g/mol
LogP2.67
Rot. Bonds4

About 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one

9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one (PubChem CID 129287421) has the molecular formula C29H36N8O4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one.

Molecular Properties

Compound Name9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one
PubChem CID129287421
Molecular FormulaC29H36N8O4
Molecular Weight560.66 g/mol
Exact Mass560.29
IUPAC Name9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one
SMILESCC1O[C@H]2[C@@H](O)[C@H](n3c(=O)[nH]c4c(N)ncnc43)O[C@@H]2CN1C1CC(/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)C1
InChIInChI=1S/C29H36N8O4/c1-14-36(17-9-15(10-17)5-8-21-33-18-7-6-16(29(2,3)4)11-19(18)34-21)12-20-24(40-14)23(38)27(41-20)37-26-22(35-28(37)39)25(30)31-13-32-26/h5-8,11,13-15,17,20,23-24,27,38H,9-10,12H2,1-4H3,(H,33,34)(H,35,39)(H2,30,31,32)/b8-5+/t14?,15?,17?,20-,23-,24-,27-/m1/s1
InChIKeySLBODYCUZIGMCP-YKBGTVSZSA-N
XLogP2.67
TPSA160.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one with MolForge

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Related Compounds

(4aR,6R,7R,7aS)-6-(6-aminopurin-9-yl)-3-[(1R,3S)-3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]-2-hydroxycyclobutyl]-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-7-ol
CID 129287414
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one
CID 163447246
2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 123213882
6-amino-9-(azetidin-3-yl)-7H-purin-8-one;tert-butyl formate
CID 174684273
(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 86272338
5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolan-3-ol
CID 123292369
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 77352565
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
5-[6-(6-aminopurin-9-yl)-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-3-yl]-N-(4-tert-butylphenyl)pentanamide
CID 77392716
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol
CID 67773746

Frequently Asked Questions

What is the IUPAC name of 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one?
The IUPAC name of 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one (CID 129287421) is 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one.
What is the SMILES notation for 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one?
The canonical SMILES for 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one is CC1O[C@H]2[C@@H](O)[C@H](n3c(=O)[nH]c4c(N)ncnc43)O[C@@H]2CN1C1CC(/C=C/c2nc3ccc(C(C)(C)C)cc3[nH]2)C1.
What is the InChIKey of 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one?
The InChIKey is SLBODYCUZIGMCP-YKBGTVSZSA-N. The full InChI is InChI=1S/C29H36N8O4/c1-14-36(17-9-15(10-17)5-8-21-33-18-7-6-16(29(2,3)4)11-19(18)34-21)12-20-24(40-14)23(38)27(41-20)37-26-22(35-28(37)39)25(30)31-13-32-26/h5-8,11,13-15,17,20,23-24,27,38H,9-10,12H2,1-4H3,(H,33,34)(H,35,39)(H2,30,31,32)/b8-5+/t14?,15?,17?,20-,23-,24-,27-/m1/s1.
What are the key properties of 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one?
9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one has a molecular weight of 560.66 g/mol, XLogP of 2.67, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4aR,6R,7R,7aS)-3-[3-[(E)-2-(6-tert-butyl-1H-benzimidazol-2-yl)ethenyl]cyclobutyl]-7-hydroxy-2-methyl-2,4,4a,6,7,7a-hexahydrofuro[2,3-e][1,3]oxazin-6-yl]-6-amino-7H-purin-8-one is sourced from PubChem (CID 129287421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).