(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid

C31H41ClN7O9P — CID 134524312

IUPAC(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@@H]1CN(C)C(=O)CP(=O)(N[C@@H](C)C(=O)O)Oc1ccccc1
InChIInChI=1S/C31H41ClN7O9P/c1-17(2)30(44)47-25-21(14-38(4)22(40)15-49(45,37-18(3)29(42)43)48-20-12-6-5-7-13-20)46-28(24(25)41)39-16-33-23-26(34-19-10-8-9-11-19)35-31(32)36-27(23)39/h5-7,12-13,16-19,21,24-25,28,41H,8-11,14-15H2,1-4H3,(H,37,45)(H,42,43)(H,34,35,36)/t18-,21+,24+,25+,28+,49?/m0/s1
InChIKeyBDWKPZJPHGOUEI-ZEOBDMJHSA-N
MW722.14 g/mol
LogP3.45
Rot. Bonds14

About (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid

(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid (PubChem CID 134524312) has the molecular formula C31H41ClN7O9P and a molecular weight of 722.14 g/mol. Its IUPAC name is (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid
PubChem CID134524312
Molecular FormulaC31H41ClN7O9P
Molecular Weight722.14 g/mol
Exact Mass721.24
IUPAC Name(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid
SMILESCC(C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@@H]1CN(C)C(=O)CP(=O)(N[C@@H](C)C(=O)O)Oc1ccccc1
InChIInChI=1S/C31H41ClN7O9P/c1-17(2)30(44)47-25-21(14-38(4)22(40)15-49(45,37-18(3)29(42)43)48-20-12-6-5-7-13-20)46-28(24(25)41)39-16-33-23-26(34-19-10-8-9-11-19)35-31(32)36-27(23)39/h5-7,12-13,16-19,21,24-25,28,41H,8-11,14-15H2,1-4H3,(H,37,45)(H,42,43)(H,34,35,36)/t18-,21+,24+,25+,28+,49?/m0/s1
InChIKeyBDWKPZJPHGOUEI-ZEOBDMJHSA-N
XLogP3.45
TPSA207.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.14
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 146415929
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
CID 134534202
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(2-methoxyethoxycarbonyloxymethoxy)phosphoryl] 2-methoxyethoxymethyl carbonate
CID 163618729
[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethyl]-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 146415930
[(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
(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,3S,4R,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate
CID 168863843
[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,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
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
(2R,3R,4S,5R)-2-[2-chloro-6-(cyclohexylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 123459767

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid (CID 134524312) is (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid is CC(C)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)O[C@@H]1CN(C)C(=O)CP(=O)(N[C@@H](C)C(=O)O)Oc1ccccc1.
What is the InChIKey of (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid?
The InChIKey is BDWKPZJPHGOUEI-ZEOBDMJHSA-N. The full InChI is InChI=1S/C31H41ClN7O9P/c1-17(2)30(44)47-25-21(14-38(4)22(40)15-49(45,37-18(3)29(42)43)48-20-12-6-5-7-13-20)46-28(24(25)41)39-16-33-23-26(34-19-10-8-9-11-19)35-31(32)36-27(23)39/h5-7,12-13,16-19,21,24-25,28,41H,8-11,14-15H2,1-4H3,(H,37,45)(H,42,43)(H,34,35,36)/t18-,21+,24+,25+,28+,49?/m0/s1.
What are the key properties of (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid?
(2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid has a molecular weight of 722.14 g/mol, XLogP of 3.45, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl-methylamino]-2-oxoethyl]-phenoxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 134524312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).