[[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

C21H30ClN6O12P — CID 168863843

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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOP(=O)(O)OCC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30ClN6O12P/c1-3-36-21(32)37-10-39-41(33,34)38-8-13(29)27(2)6-12-15(30)16(31)19(40-12)28-9-23-14-17(24-11-4-5-35-7-11)25-20(22)26-18(14)28/h9,11-12,15-16,19,30-31H,3-8,10H2,1-2H3,(H,33,34)(H,24,25,26)/t11-,12+,15+,16+,19+/m0/s1
InChIKeyTUSRJBSKXDRFBA-NSDPQSHHSA-N
MW624.93 g/mol
LogP0.02
Rot. Bonds12

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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate (PubChem CID 168863843) has the molecular formula C21H30ClN6O12P and a molecular weight of 624.93 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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate
PubChem CID168863843
Molecular FormulaC21H30ClN6O12P
Molecular Weight624.93 g/mol
Exact Mass624.13
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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate
SMILESCCOC(=O)OCOP(=O)(O)OCC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H30ClN6O12P/c1-3-36-21(32)37-10-39-41(33,34)38-8-13(29)27(2)6-12-15(30)16(31)19(40-12)28-9-23-14-17(24-11-4-5-35-7-11)25-20(22)26-18(14)28/h9,11-12,15-16,19,30-31H,3-8,10H2,1-2H3,(H,33,34)(H,24,25,26)/t11-,12+,15+,16+,19+/m0/s1
InChIKeyTUSRJBSKXDRFBA-NSDPQSHHSA-N
XLogP0.02
TPSA226.15 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.93
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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-oxoethoxy]-hydroxyphosphoryl]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-oxoethyl]-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate
CID 146415930
[[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
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
[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
[5-[2-chloro-6-(cyclopentylamino)purin-9-yl]oxolan-2-yl]methoxymethyl-(ethoxycarbonyloxymethoxy)phosphinic acid
CID 166644912
[(1R)-1-[[(2R,3S,4R,5R)-5-[2-chloro-6-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469398
[(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
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)-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

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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate (CID 168863843) 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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate is CCOC(=O)OCOP(=O)(O)OCC(=O)N(C)C[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCOC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate?
The InChIKey is TUSRJBSKXDRFBA-NSDPQSHHSA-N. The full InChI is InChI=1S/C21H30ClN6O12P/c1-3-36-21(32)37-10-39-41(33,34)38-8-13(29)27(2)6-12-15(30)16(31)19(40-12)28-9-23-14-17(24-11-4-5-35-7-11)25-20(22)26-18(14)28/h9,11-12,15-16,19,30-31H,3-8,10H2,1-2H3,(H,33,34)(H,24,25,26)/t11-,12+,15+,16+,19+/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-oxoethoxy]-hydroxyphosphoryl]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-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate has a molecular weight of 624.93 g/mol, XLogP of 0.02, 12 rotatable bonds, 4 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-[[(3S)-oxolan-3-yl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-oxoethoxy]-hydroxyphosphoryl]oxymethyl ethyl carbonate is sourced from PubChem (CID 168863843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).