[[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

C25H36ClN6O14P — CID 146415930

IUPAC[[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
SMILESCCOC(=O)OCOP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC
InChIInChI=1S/C25H36ClN6O14P/c1-4-40-24(36)42-12-44-47(38,45-13-43-25(37)41-5-2)10-16(33)31(3)8-15-18(34)19(35)22(46-15)32-11-27-17-20(28-14-6-7-39-9-14)29-23(26)30-21(17)32/h11,14-15,18-19,22,34-35H,4-10,12-13H2,1-3H3,(H,28,29,30)/t14-,15+,18+,19+,22+/m0/s1
InChIKeyMPPHCBRWJZQCSS-KSHOWADASA-N
MW711.02 g/mol
LogP1.25
Rot. Bonds15

About [[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

[[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 (PubChem CID 146415930) has the molecular formula C25H36ClN6O14P and a molecular weight of 711.02 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID146415930
Molecular FormulaC25H36ClN6O14P
Molecular Weight711.02 g/mol
Exact Mass710.17
IUPAC Name[[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
SMILESCCOC(=O)OCOP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC
InChIInChI=1S/C25H36ClN6O14P/c1-4-40-24(36)42-12-44-47(38,45-13-43-25(37)41-5-2)10-16(33)31(3)8-15-18(34)19(35)22(46-15)32-11-27-17-20(28-14-6-7-39-9-14)29-23(26)30-21(17)32/h11,14-15,18-19,22,34-35H,4-10,12-13H2,1-3H3,(H,28,29,30)/t14-,15+,18+,19+,22+/m0/s1
InChIKeyMPPHCBRWJZQCSS-KSHOWADASA-N
XLogP1.25
TPSA241.45 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.02
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[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 with MolForge

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Related Compounds

[[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
[[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
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
[(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
[[(2R,3R,4S,5R)-5-[2-chloro-6-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206140
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
(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
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[[(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
[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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CCOC(=O)OCOP(=O)(CC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)OCOC(=O)OCC.
What is the InChIKey of [[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?
The InChIKey is MPPHCBRWJZQCSS-KSHOWADASA-N. The full InChI is InChI=1S/C25H36ClN6O14P/c1-4-40-24(36)42-12-44-47(38,45-13-43-25(37)41-5-2)10-16(33)31(3)8-15-18(34)19(35)22(46-15)32-11-27-17-20(28-14-6-7-39-9-14)29-23(26)30-21(17)32/h11,14-15,18-19,22,34-35H,4-10,12-13H2,1-3H3,(H,28,29,30)/t14-,15+,18+,19+,22+/m0/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 711.02 g/mol, XLogP of 1.25, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 146415930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).