[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid

C18H29ClN7O9PS — CID 147245784

IUPAC[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid
SMILESCNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H29ClN7O9PS/c1-18(36(29,30)31,8-37(32,33)20-2)34-7-10-12(27)13(28)16(35-10)26-15-11(24-25-26)14(22-17(19)23-15)21-9-5-3-4-6-9/h9-10,12-13,16,20,27-28H,3-8H2,1-2H3,(H,21,22,23)(H2,29,30,31)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyCLQZRKAJJLLADS-CMAHQRSQSA-N
MW585.96 g/mol
LogP-0.69
Rot. Bonds10

About [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid (PubChem CID 147245784) has the molecular formula C18H29ClN7O9PS and a molecular weight of 585.96 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid
PubChem CID147245784
Molecular FormulaC18H29ClN7O9PS
Molecular Weight585.96 g/mol
Exact Mass585.12
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid
SMILESCNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H29ClN7O9PS/c1-18(36(29,30)31,8-37(32,33)20-2)34-7-10-12(27)13(28)16(35-10)26-15-11(24-25-26)14(22-17(19)23-15)21-9-5-3-4-6-9/h9-10,12-13,16,20,27-28H,3-8H2,1-2H3,(H,21,22,23)(H2,29,30,31)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyCLQZRKAJJLLADS-CMAHQRSQSA-N
XLogP-0.69
TPSA231.14 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid (CID 147245784) is [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid is CNS(=O)(=O)CC(C)(OC[C@H]1O[C@@H](n2nnc3c(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-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid?
The InChIKey is CLQZRKAJJLLADS-CMAHQRSQSA-N. The full InChI is InChI=1S/C18H29ClN7O9PS/c1-18(36(29,30)31,8-37(32,33)20-2)34-7-10-12(27)13(28)16(35-10)26-15-11(24-25-26)14(22-17(19)23-15)21-9-5-3-4-6-9/h9-10,12-13,16,20,27-28H,3-8H2,1-2H3,(H,21,22,23)(H2,29,30,31)/t10-,12-,13-,16-,18?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid has a molecular weight of 585.96 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-(methylsulfamoyl)propan-2-yl]phosphonic acid is sourced from PubChem (CID 147245784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).