(2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol

C28H42ClN8O9P — CID 165175861

About (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol

(2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol (PubChem CID 165175861) has the molecular formula C28H42ClN8O9P and a molecular weight of 701.12 g/mol. Its IUPAC name is (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol
• PubChem CID: 165175861
• Molecular Formula: C28H42ClN8O9P
• Molecular Weight: 701.12 g/mol
• Exact Mass: 700.25
• IUPAC Name: (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol
• SMILES: CCOP(=O)(OCC)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C28H42ClN8O9P/c1-5-42-47(39,43-6-2)28(15-38,16-40-14-21-32-35-36-33-21)41-13-20-23-24(46-27(3,4)45-23)22(44-20)18-11-12-19-25(30-17-9-7-8-10-17)31-26(29)34-37(18)19/h11-12,17,20,22-24,38H,5-10,13-16H2,1-4H3,(H,30,31,34)(H,32,33,35,36)/t20-,22-,23-,24+,28+/m1/s1
• InChIKey: RQYPZEYNJSVPIZ-ASQQCWEPSA-N
• XLogP: 3.40
• TPSA: 198.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.12
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol?

The IUPAC name of (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol (CID 165175861) is (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol.

What is the SMILES notation for (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol?

The canonical SMILES for (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol is CCOP(=O)(OCC)[C@@](CO)(COCc1nn[nH]n1)OC[C@H]1O[C@H](c2ccc3c(NC4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol?

The InChIKey is RQYPZEYNJSVPIZ-ASQQCWEPSA-N. The full InChI is InChI=1S/C28H42ClN8O9P/c1-5-42-47(39,43-6-2)28(15-38,16-40-14-21-32-35-36-33-21)41-13-20-23-24(46-27(3,4)45-23)22(44-20)18-11-12-19-25(30-17-9-7-8-10-17)31-26(29)34-37(18)19/h11-12,17,20,22-24,38H,5-10,13-16H2,1-4H3,(H,30,31,34)(H,32,33,35,36)/t20-,22-,23-,24+,28+/m1/s1.

What are the key properties of (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol?

(2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol has a molecular weight of 701.12 g/mol, XLogP of 3.40, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-(cyclopentylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2H-tetrazol-5-ylmethoxy)propan-1-ol is sourced from PubChem (CID 165175861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).