(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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

C45H48N10O14P2 — CID 91565638

About (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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

(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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 91565638) has the molecular formula C45H48N10O14P2 and a molecular weight of 1014.88 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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.

Molecular Properties

• Compound Name: (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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: 91565638
• Molecular Formula: C45H48N10O14P2
• Molecular Weight: 1014.88 g/mol
• Exact Mass: 1014.28
• IUPAC Name: (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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
• SMILES: Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@@H](O)[C@H]3O)ccc12.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@H]4OC(C)(C)O[C@H]43)ccc12
• InChI: InChI=1S/C24H26N5O7P.C21H22N5O7P/c1-15-17-4-5-20(29(17)28-14-27-15)24(13-25)22-21(34-23(2,3)35-22)19(33-24)12-32-37(30)31-11-8-18(36-37)16-6-9-26-10-7-16;1-13-15-2-3-18(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/h4-7,9-10,14,18-19,21-22H,8,11-12H2,1-3H3;2-5,7-8,12,16-17,19-20,27-28H,6,9-10H2,1H3/t18-,19+,21+,22+,24-,37+;16-,17+,19+,20+,21-,34+/m00/s1
• InChIKey: ITVUQRORFVHSHG-PBBFEIQTSA-N
• XLogP: 4.95
• TPSA: 300.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.88
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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?

The IUPAC name of (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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 (CID 91565638) is (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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.

What is the SMILES notation for (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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?

The canonical SMILES for (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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 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.Cc1ncnn2c([C@]3(C#N)O[C@H](CO[P@@]4(=O)OCC[C@@H](c5ccncc5)O4)[C@H]4OC(C)(C)O[C@H]43)ccc12.

What is the InChIKey of (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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?

The InChIKey is ITVUQRORFVHSHG-PBBFEIQTSA-N. The full InChI is InChI=1S/C24H26N5O7P.C21H22N5O7P/c1-15-17-4-5-20(29(17)28-14-27-15)24(13-25)22-21(34-23(2,3)35-22)19(33-24)12-32-37(30)31-11-8-18(36-37)16-6-9-26-10-7-16;1-13-15-2-3-18(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/h4-7,9-10,14,18-19,21-22H,8,11-12H2,1-3H3;2-5,7-8,12,16-17,19-20,27-28H,6,9-10H2,1H3/t18-,19+,21+,22+,24-,37+;16-,17+,19+,20+,21-,34+/m00/s1.

What are the key properties of (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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?

(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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 1014.88 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-[[(2R,4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-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 is sourced from PubChem (CID 91565638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).