(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile

C21H22N5O7P — CID 58527331

IUPAC(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H22N5O7P/c1-13-15-2-3-18(26(15)25-12-24-13)21(11-22)20(28)19(27)17(32-21)10-31-34(29)30-9-6-16(33-34)14-4-7-23-8-5-14/h2-5,7-8,12,16-17,19-20,27-28H,6,9-10H2,1H3/t16-,17+,19+,20+,21-,34+/m0/s1
InChIKeyWZMPNPBIEDHXAR-JVTSHVFUSA-N
MW487.41 g/mol
LogP1.58
Rot. Bonds5

About (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile

(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile (PubChem CID 58527331) has the molecular formula C21H22N5O7P and a molecular weight of 487.41 g/mol. Its IUPAC name is (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile
PubChem CID58527331
Molecular FormulaC21H22N5O7P
Molecular Weight487.41 g/mol
Exact Mass487.13
IUPAC Name(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile
SMILESCc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H22N5O7P/c1-13-15-2-3-18(26(15)25-12-24-13)21(11-22)20(28)19(27)17(32-21)10-31-34(29)30-9-6-16(33-34)14-4-7-23-8-5-14/h2-5,7-8,12,16-17,19-20,27-28H,6,9-10H2,1H3/t16-,17+,19+,20+,21-,34+/m0/s1
InChIKeyWZMPNPBIEDHXAR-JVTSHVFUSA-N
XLogP1.58
TPSA161.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile (CID 58527331) is (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile is Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile?
The InChIKey is WZMPNPBIEDHXAR-JVTSHVFUSA-N. The full InChI is InChI=1S/C21H22N5O7P/c1-13-15-2-3-18(26(15)25-12-24-13)21(11-22)20(28)19(27)17(32-21)10-31-34(29)30-9-6-16(33-34)14-4-7-23-8-5-14/h2-5,7-8,12,16-17,19-20,27-28H,6,9-10H2,1H3/t16-,17+,19+,20+,21-,34+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile?
(2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile has a molecular weight of 487.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-3,4-dihydroxy-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolane-2-carbonitrile is sourced from PubChem (CID 58527331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).