[(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

C22H32ClN8O9P — CID 165175849

About [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid

[(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (PubChem CID 165175849) has the molecular formula C22H32ClN8O9P and a molecular weight of 618.97 g/mol. Its IUPAC name is [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 165175849
• Molecular Formula: C22H32ClN8O9P
• Molecular Weight: 618.97 g/mol
• Exact Mass: 618.17
• IUPAC Name: [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid
• SMILES: COC[C@@](COCc1nn[nH]n1)(OC[C@H]1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)P(=O)(O)O
• InChI: InChI=1S/C22H32ClN8O9P/c1-37-10-22(41(34,35)36,11-38-9-16-26-29-30-27-16)39-8-15-17(32)18(33)19(40-15)13-6-7-14-20(24-12-4-2-3-5-12)25-21(23)28-31(13)14/h6-7,12,15,17-19,32-33H,2-5,8-11H2,1H3,(H,24,25,28)(H2,34,35,36)(H,26,27,29,30)/t15-,17-,18-,19+,22-/m1/s1
• InChIKey: CCGVLUKLNYVCNT-SDLUEBNPSA-N
• XLogP: 0.17
• TPSA: 231.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.97
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The IUPAC name of [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid (CID 165175849) is [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The canonical SMILES for [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is COC[C@@](COCc1nn[nH]n1)(OC[C@H]1O[C@@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

The InChIKey is CCGVLUKLNYVCNT-SDLUEBNPSA-N. The full InChI is InChI=1S/C22H32ClN8O9P/c1-37-10-22(41(34,35)36,11-38-9-16-26-29-30-27-16)39-8-15-17(32)18(33)19(40-15)13-6-7-14-20(24-12-4-2-3-5-12)25-21(23)28-31(13)14/h6-7,12,15,17-19,32-33H,2-5,8-11H2,1H3,(H,24,25,28)(H2,34,35,36)(H,26,27,29,30)/t15-,17-,18-,19+,22-/m1/s1.

What are the key properties of [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid?

[(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid has a molecular weight of 618.97 g/mol, XLogP of 0.17, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxy-3-(2H-tetrazol-5-ylmethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 165175849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).