[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid

C30H47ClN5O13P — CID 154983659

IUPAC[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
SMILESCC(C)(C)COC(=O)OCC(COC(=O)OCC(C)(C)C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C30H47ClN5O13P/c1-28(2,3)12-44-26(39)46-14-30(50(41,42)43,15-47-27(40)45-13-29(4,5)6)48-11-18-20(37)21(38)24(49-18)36-16-32-19-22(33-17-9-7-8-10-17)34-25(31)35-23(19)36/h16-18,20-21,24,37-38H,7-15H2,1-6H3,(H,33,34,35)(H2,41,42,43)/t18-,20-,21-,24-/m1/s1
InChIKeyNQFUVSIMDGBQFE-UMCMBGNQSA-N
MW752.15 g/mol
LogP3.74
Rot. Bonds13

About [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid (PubChem CID 154983659) has the molecular formula C30H47ClN5O13P and a molecular weight of 752.15 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
PubChem CID154983659
Molecular FormulaC30H47ClN5O13P
Molecular Weight752.15 g/mol
Exact Mass751.26
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid
SMILESCC(C)(C)COC(=O)OCC(COC(=O)OCC(C)(C)C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C30H47ClN5O13P/c1-28(2,3)12-44-26(39)46-14-30(50(41,42)43,15-47-27(40)45-13-29(4,5)6)48-11-18-20(37)21(38)24(49-18)36-16-32-19-22(33-17-9-7-8-10-17)34-25(31)35-23(19)36/h16-18,20-21,24,37-38H,7-15H2,1-6H3,(H,33,34,35)(H2,41,42,43)/t18-,20-,21-,24-/m1/s1
InChIKeyNQFUVSIMDGBQFE-UMCMBGNQSA-N
XLogP3.74
TPSA243.14 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.15
LogP ≤ 53.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[(1R)-1-[[(2R,3R,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469743
bis(methoxycarbonyloxy)methoxy-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]phosphinic acid
CID 153325489
[[(2S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate
CID 166644896
[1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid
CID 147817158
[(2R,3S,4S)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxymethylphosphonic acid
CID 166644816
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
[2-[(2R,4S,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 157258045
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767
[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-3-methylcyclopentyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 158104359
[2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 167163280

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid (CID 154983659) is [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid is CC(C)(C)COC(=O)OCC(COC(=O)OCC(C)(C)C)(OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid?
The InChIKey is NQFUVSIMDGBQFE-UMCMBGNQSA-N. The full InChI is InChI=1S/C30H47ClN5O13P/c1-28(2,3)12-44-26(39)46-14-30(50(41,42)43,15-47-27(40)45-13-29(4,5)6)48-11-18-20(37)21(38)24(49-18)36-16-32-19-22(33-17-9-7-8-10-17)34-25(31)35-23(19)36/h16-18,20-21,24,37-38H,7-15H2,1-6H3,(H,33,34,35)(H2,41,42,43)/t18-,20-,21-,24-/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid has a molecular weight of 752.15 g/mol, XLogP of 3.74, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-bis(2,2-dimethylpropoxycarbonyloxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 154983659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).