5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile

C20H22N7O7P — CID 71013180

About 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile

5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile (PubChem CID 71013180) has the molecular formula C20H22N7O7P and a molecular weight of 503.41 g/mol. Its IUPAC name is 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile
• PubChem CID: 71013180
• Molecular Formula: C20H22N7O7P
• Molecular Weight: 503.41 g/mol
• Exact Mass: 503.13
• IUPAC Name: 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile
• SMILES: C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(C#N)nc3)O2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H22N7O7P/c1-20(29)16(28)14(33-19(20)27-10-26-15-17(22)24-9-25-18(15)27)8-32-35(30)31-5-4-13(34-35)11-2-3-12(6-21)23-7-11/h2-3,7,9-10,13-14,16,19,28-29H,4-5,8H2,1H3,(H2,22,24,25)/t13-,14+,16+,19+,20+,35+/m0/s1
• InChIKey: DZYCMMBYUAJDAK-ATZLKTJFSA-N
• XLogP: 0.99
• TPSA: 200.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.41
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile (CID 71013180) is 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile is C[C@@]1(O)[C@H](O)[C@@H](CO[P@@]2(=O)OCC[C@@H](c3ccc(C#N)nc3)O2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile?

The InChIKey is DZYCMMBYUAJDAK-ATZLKTJFSA-N. The full InChI is InChI=1S/C20H22N7O7P/c1-20(29)16(28)14(33-19(20)27-10-26-15-17(22)24-9-25-18(15)27)8-32-35(30)31-5-4-13(34-35)11-2-3-12(6-21)23-7-11/h2-3,7,9-10,13-14,16,19,28-29H,4-5,8H2,1H3,(H2,22,24,25)/t13-,14+,16+,19+,20+,35+/m0/s1.

What are the key properties of 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile?

5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile has a molecular weight of 503.41 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-2-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-4-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 71013180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).