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

C18H28ClN6O9PS — CID 146805026

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-methylsulfonylpropan-2-yl]phosphonic acid
SMILESCC(CS(C)(=O)=O)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H28ClN6O9PS/c1-18(35(28,29)30,8-36(2,31)32)33-7-10-12(26)13(27)16(34-10)25-15-11(23-24-25)14(21-17(19)22-15)20-9-5-3-4-6-9/h9-10,12-13,16,26-27H,3-8H2,1-2H3,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyRYVXQATZAZPXCD-CMAHQRSQSA-N
MW570.95 g/mol
LogP-0.20
Rot. Bonds9

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-methylsulfonylpropan-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-methylsulfonylpropan-2-yl]phosphonic acid (PubChem CID 146805026) has the molecular formula C18H28ClN6O9PS and a molecular weight of 570.95 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-methylsulfonylpropan-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-methylsulfonylpropan-2-yl]phosphonic acid
PubChem CID146805026
Molecular FormulaC18H28ClN6O9PS
Molecular Weight570.95 g/mol
Exact Mass570.11
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-methylsulfonylpropan-2-yl]phosphonic acid
SMILESCC(CS(C)(=O)=O)(OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C18H28ClN6O9PS/c1-18(35(28,29)30,8-36(2,31)32)33-7-10-12(26)13(27)16(34-10)25-15-11(23-24-25)14(21-17(19)22-15)20-9-5-3-4-6-9/h9-10,12-13,16,26-27H,3-8H2,1-2H3,(H,20,21,22)(H2,28,29,30)/t10-,12-,13-,16-,18?/m1/s1
InChIKeyRYVXQATZAZPXCD-CMAHQRSQSA-N
XLogP-0.20
TPSA219.11 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
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-methylsulfonylpropan-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-methylsulfonylpropan-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-methylsulfonylpropan-2-yl]phosphonic acid (CID 146805026) 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-methylsulfonylpropan-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-methylsulfonylpropan-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-methylsulfonylpropan-2-yl]phosphonic acid is CC(CS(C)(=O)=O)(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-methylsulfonylpropan-2-yl]phosphonic acid?
The InChIKey is RYVXQATZAZPXCD-CMAHQRSQSA-N. The full InChI is InChI=1S/C18H28ClN6O9PS/c1-18(35(28,29)30,8-36(2,31)32)33-7-10-12(26)13(27)16(34-10)25-15-11(23-24-25)14(21-17(19)22-15)20-9-5-3-4-6-9/h9-10,12-13,16,26-27H,3-8H2,1-2H3,(H,20,21,22)(H2,28,29,30)/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-methylsulfonylpropan-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-methylsulfonylpropan-2-yl]phosphonic acid has a molecular weight of 570.95 g/mol, XLogP of -0.20, 9 rotatable bonds, 5 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-methylsulfonylpropan-2-yl]phosphonic acid is sourced from PubChem (CID 146805026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).