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

C20H30ClN6O8P — CID 149153845

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

[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid (PubChem CID 149153845) has the molecular formula C20H30ClN6O8P and a molecular weight of 548.92 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid
• PubChem CID: 149153845
• Molecular Formula: C20H30ClN6O8P
• Molecular Weight: 548.92 g/mol
• Exact Mass: 548.16
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid
• SMILES: O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H30ClN6O8P/c21-20-23-17(22-11-3-1-2-4-11)14-18(24-20)27(26-25-14)19-16(29)15(28)12(35-19)8-34-13(36(30,31)32)9-33-7-10-5-6-10/h10-13,15-16,19,28-29H,1-9H2,(H,22,23,24)(H2,30,31,32)/t12-,13?,15-,16-,19-/m1/s1
• InChIKey: RMPWKQSNGFURSX-BENWTFJNSA-N
• XLogP: 0.80
• TPSA: 194.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.92
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid (CID 149153845) is [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid is O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2nnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid?

The InChIKey is RMPWKQSNGFURSX-BENWTFJNSA-N. The full InChI is InChI=1S/C20H30ClN6O8P/c21-20-23-17(22-11-3-1-2-4-11)14-18(24-20)27(26-25-14)19-16(29)15(28)12(35-19)8-34-13(36(30,31)32)9-33-7-10-5-6-10/h10-13,15-16,19,28-29H,1-9H2,(H,22,23,24)(H2,30,31,32)/t12-,13?,15-,16-,19-/m1/s1.

What are the key properties of [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid?

[1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid has a molecular weight of 548.92 g/mol, XLogP of 0.80, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]phosphonic acid is sourced from PubChem (CID 149153845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).