[(2R,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

C25H31Cl2N5O9P2 — CID 155228128

IUPAC[(2R,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
SMILESO=P(O)(CP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)C(O)C1O
InChIInChI=1S/C25H31Cl2N5O9P2/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/h3-5,10-11,16,18-22,33-34H,1-2,6-9,12-13H2,(H,35,36)(H,29,30,31)/t18-,19+,20?,21?,22-,43?/m0/s1
InChIKeyWVNNBHZQZPFXNP-FGGHOAHNSA-N
MW678.40 g/mol
LogP4.48
Rot. Bonds9

About [(2R,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,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 (PubChem CID 155228128) has the molecular formula C25H31Cl2N5O9P2 and a molecular weight of 678.40 g/mol. Its IUPAC name is [(2R,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.

Molecular Properties

Compound Name[(2R,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
PubChem CID155228128
Molecular FormulaC25H31Cl2N5O9P2
Molecular Weight678.40 g/mol
Exact Mass677.10
IUPAC Name[(2R,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
SMILESO=P(O)(CP1(=O)OCC[C@@H](c2cccc(Cl)c2)O1)OC[C@H]1O[C@@H](c2cnc3c(NC4CCCC4)nc(Cl)nn23)C(O)C1O
InChIInChI=1S/C25H31Cl2N5O9P2/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/h3-5,10-11,16,18-22,33-34H,1-2,6-9,12-13H2,(H,35,36)(H,29,30,31)/t18-,19+,20?,21?,22-,43?/m0/s1
InChIKeyWVNNBHZQZPFXNP-FGGHOAHNSA-N
XLogP4.48
TPSA186.86 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.40
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,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?
The IUPAC name of [(2R,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 (CID 155228128) is [(2R,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.
What is the SMILES notation for [(2R,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?
The canonical SMILES for [(2R,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 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(O)C1O.
What is the InChIKey of [(2R,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?
The InChIKey is WVNNBHZQZPFXNP-FGGHOAHNSA-N. The full InChI is InChI=1S/C25H31Cl2N5O9P2/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/h3-5,10-11,16,18-22,33-34H,1-2,6-9,12-13H2,(H,35,36)(H,29,30,31)/t18-,19+,20?,21?,22-,43?/m0/s1.
What are the key properties of [(2R,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,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 has a molecular weight of 678.40 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,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 is sourced from PubChem (CID 155228128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).