(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

C29H38N8O4 — CID 129287414

IUPAC(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
SMILESCC1O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CN1[C@@H]1C[C@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1O
InChIInChI=1S/C29H38N8O4/c1-14-36(11-20-25(40-14)24(39)28(41-20)37-13-33-22-26(30)31-12-32-27(22)37)19-9-15(23(19)38)5-8-21-34-17-7-6-16(29(2,3)4)10-18(17)35-21/h6-7,10,12-15,19-20,23-25,28,38-39H,5,8-9,11H2,1-4H3,(H,34,35)(H2,30,31,32)/t14?,15-,19+,20+,23?,24+,25+,28+/m0/s1
InChIKeyOSCFBOFYYNCEQM-OCVOGRDUSA-N
MW562.68 g/mol
LogP2.27
Rot. Bonds5

About (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

(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 (PubChem CID 129287414) has the molecular formula C29H38N8O4 and a molecular weight of 562.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129287414
Molecular FormulaC29H38N8O4
Molecular Weight562.68 g/mol
Exact Mass562.30
IUPAC Name(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
SMILESCC1O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CN1[C@@H]1C[C@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1O
InChIInChI=1S/C29H38N8O4/c1-14-36(11-20-25(40-14)24(39)28(41-20)37-13-33-22-26(30)31-12-32-27(22)37)19-9-15(23(19)38)5-8-21-34-17-7-6-16(29(2,3)4)10-18(17)35-21/h6-7,10,12-15,19-20,23-25,28,38-39H,5,8-9,11H2,1-4H3,(H,34,35)(H2,30,31,32)/t14?,15-,19+,20+,23?,24+,25+,28+/m0/s1
InChIKeyOSCFBOFYYNCEQM-OCVOGRDUSA-N
XLogP2.27
TPSA160.46 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.68
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

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
(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
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123710036
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfanylmethyl]oxolane-3,4-diol
CID 67975506
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylazanium;bis([(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylazanium);hydroxide
CID 158914440
2-(6-aminopurin-9-yl)-5-[[[3-[2-[6-(1-hydroxy-2-methylpropan-2-yl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-(2-hydroxypropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 123444223
2-(6-aminopurin-9-yl)-5-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfonylmethyl]oxolane-3,4-diol
CID 77390506
4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123677068
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
9-[(4R,5R)-5-[(1R)-2-[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]purin-6-amine
CID 126703531
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol);(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol;(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[methyl-[3-[2-[6-(1-methylcyclobutyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentane-1,2-diol
CID 162293304
9-[(3aR,4R,6R,6aR)-6-[[[3-[3-(6-tert-butyl-1H-benzimidazol-2-yl)propyl]cyclobutyl]-propan-2-ylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 130211268

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1O[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2CN1[C@@H]1C[C@H](CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1O.
What is the InChIKey of (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?
The InChIKey is OSCFBOFYYNCEQM-OCVOGRDUSA-N. The full InChI is InChI=1S/C29H38N8O4/c1-14-36(11-20-25(40-14)24(39)28(41-20)37-13-33-22-26(30)31-12-32-27(22)37)19-9-15(23(19)38)5-8-21-34-17-7-6-16(29(2,3)4)10-18(17)35-21/h6-7,10,12-15,19-20,23-25,28,38-39H,5,8-9,11H2,1-4H3,(H,34,35)(H2,30,31,32)/t14?,15-,19+,20+,23?,24+,25+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 562.68 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129287414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).