[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate

C28H27F2N5O8P- — CID 140565682

IUPAC[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COP(=O)([O-])C(F)(F)C(=O)c1ccccc1OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C28H28F2N5O8P/c1-27(2)42-21-19(41-26(22(21)43-27)35-15-34-20-24(31)32-14-33-25(20)35)13-40-44(37,38)28(29,30)23(36)17-10-6-7-11-18(17)39-12-16-8-4-3-5-9-16/h3-11,14-15,19,21-22,26H,12-13H2,1-2H3,(H,37,38)(H2,31,32,33)/p-1/t19-,21+,22?,26-/m1/s1
InChIKeyTUGDPGLMWFARNN-VQNSDIELSA-M
MW630.52 g/mol
LogP3.45
Rot. Bonds10

About [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate

[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate (PubChem CID 140565682) has the molecular formula C28H27F2N5O8P- and a molecular weight of 630.52 g/mol. Its IUPAC name is [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate.

Molecular Properties

Compound Name[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate
PubChem CID140565682
Molecular FormulaC28H27F2N5O8P-
Molecular Weight630.52 g/mol
Exact Mass630.16
IUPAC Name[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate
SMILESCC1(C)OC2[C@@H](O1)[C@@H](COP(=O)([O-])C(F)(F)C(=O)c1ccccc1OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21
InChIInChI=1S/C28H28F2N5O8P/c1-27(2)42-21-19(41-26(22(21)43-27)35-15-34-20-24(31)32-14-33-25(20)35)13-40-44(37,38)28(29,30)23(36)17-10-6-7-11-18(17)39-12-16-8-4-3-5-9-16/h3-11,14-15,19,21-22,26H,12-13H2,1-2H3,(H,37,38)(H2,31,32,33)/p-1/t19-,21+,22?,26-/m1/s1
InChIKeyTUGDPGLMWFARNN-VQNSDIELSA-M
XLogP3.45
TPSA172.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate with MolForge

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Related Compounds

[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinic acid
CID 88911009
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
benzyl N-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfamoyl]carbamate
CID 18665945
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 25047763
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
CID 89355968
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663
dibenzyl 2-[4-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 23254999
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-(2-chlorobenzoyl)sulfamate;N,N-diethylethanamine
CID 25047762
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate?
The IUPAC name of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate (CID 140565682) is [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate.
What is the SMILES notation for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate?
The canonical SMILES for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate is CC1(C)OC2[C@@H](O1)[C@@H](COP(=O)([O-])C(F)(F)C(=O)c1ccccc1OCc1ccccc1)O[C@H]2n1cnc2c(N)ncnc21.
What is the InChIKey of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate?
The InChIKey is TUGDPGLMWFARNN-VQNSDIELSA-M. The full InChI is InChI=1S/C28H28F2N5O8P/c1-27(2)42-21-19(41-26(22(21)43-27)35-15-34-20-24(31)32-14-33-25(20)35)13-40-44(37,38)28(29,30)23(36)17-10-6-7-11-18(17)39-12-16-8-4-3-5-9-16/h3-11,14-15,19,21-22,26H,12-13H2,1-2H3,(H,37,38)(H2,31,32,33)/p-1/t19-,21+,22?,26-/m1/s1.
What are the key properties of [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate?
[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate has a molecular weight of 630.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-[1,1-difluoro-2-oxo-2-(2-phenylmethoxyphenyl)ethyl]phosphinate is sourced from PubChem (CID 140565682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).