[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne

C52H68Cl4N10O20P4 — CID 165035482

About [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne

[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne (PubChem CID 165035482) has the molecular formula C52H68Cl4N10O20P4 and a molecular weight of 1419.88 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne
• PubChem CID: 165035482
• Molecular Formula: C52H68Cl4N10O20P4
• Molecular Weight: 1419.88 g/mol
• Exact Mass: 1417.24
• IUPAC Name: [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne
• SMILES: O=P(O)(CP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O.OCC[C@H](O)c1cccc(Cl)c1.[2H]C#C
• InChI: InChI=1S/C25H31Cl2N5O9P2.C16H24ClN5O9P2.C9H11ClO2.C2H2/c26-15-5-3-4-14(10-15)18-8-9-38-43(37,41-18)13-42(35,36)39-12-19-20(33)21(34)22(40-19)17-11-28-24-23(29-16-6-1-2-7-16)30-25(27)31-32(17)24;17-16-20-14(19-8-3-1-2-4-8)15-18-5-9(22(15)21-16)13-12(24)11(23)10(31-13)6-30-33(28,29)7-32(25,26)27;10-8-3-1-2-7(6-8)9(12)4-5-11;1-2/h3-5,10-11,16,18-22,33-34H,1-2,6-9,12-13H2,(H,35,36)(H,29,30,31);5,8,10-13,23-24H,1-4,6-7H2,(H,28,29)(H,19,20,21)(H2,25,26,27);1-3,6,9,11-12H,4-5H2;1-2H/t18-,19+,20+,21+,22-,43?;10-,11-,12-,13+;9-;/m010./s1/i;;;1D
• InChIKey: NHVKDXLURIQCMP-DBVGGILQSA-N
• XLogP: 7.11
• TPSA: 436.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.88
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne?

The IUPAC name of [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne (CID 165035482) is [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne?

The canonical SMILES for [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne is O=P(O)(CP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O.O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)[C@H](O)[C@@H]1O.OCC[C@H](O)c1cccc(Cl)c1.[2H]C#C.

What is the InChIKey of [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne?

The InChIKey is NHVKDXLURIQCMP-DBVGGILQSA-N. The full InChI is InChI=1S/C25H31Cl2N5O9P2.C16H24ClN5O9P2.C9H11ClO2.C2H2/c26-15-5-3-4-14(10-15)18-8-9-38-43(37,41-18)13-42(35,36)39-12-19-20(33)21(34)22(40-19)17-11-28-24-23(29-16-6-1-2-7-16)30-25(27)31-32(17)24;17-16-20-14(19-8-3-1-2-4-8)15-18-5-9(22(15)21-16)13-12(24)11(23)10(31-13)6-30-33(28,29)7-32(25,26)27;10-8-3-1-2-7(6-8)9(12)4-5-11;1-2/h3-5,10-11,16,18-22,33-34H,1-2,6-9,12-13H2,(H,35,36)(H,29,30,31);5,8,10-13,23-24H,1-4,6-7H2,(H,28,29)(H,19,20,21)(H2,25,26,27);1-3,6,9,11-12H,4-5H2;1-2H/t18-,19+,20+,21+,22-,43?;10-,11-,12-,13+;9-;/m010./s1/i;;;1D.

What are the key properties of [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne?

[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne has a molecular weight of 1419.88 g/mol, XLogP of 7.11, 20 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-[[(4S)-4-(3-chlorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]methyl]phosphinic acid;[[(2R,3S,4R,5S)-5-[2-chloro-4-(cyclopentylamino)imidazo[2,1-f][1,2,4]triazin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid;(1S)-1-(3-chlorophenyl)propane-1,3-diol;deuterioethyne is sourced from PubChem (CID 165035482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).