(2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol

C19H23N6O7P — CID 69050911

About (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol (PubChem CID 69050911) has the molecular formula C19H23N6O7P and a molecular weight of 478.40 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol
• PubChem CID: 69050911
• Molecular Formula: C19H23N6O7P
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.14
• IUPAC Name: (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol
• SMILES: COC1C(O)[C@@H](COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C19H23N6O7P/c1-28-16-15(26)13(31-19(16)25-10-24-14-17(20)22-9-23-18(14)25)8-30-33(27)29-7-4-12(32-33)11-2-5-21-6-3-11/h2-3,5-6,9-10,12-13,15-16,19,26H,4,7-8H2,1H3,(H2,20,22,23)/t12-,13+,15?,16?,19+,33?/m0/s1
• InChIKey: GTMUZBBXSSUZDM-RKUAKUMHSA-N
• XLogP: 1.38
• TPSA: 165.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol?

The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol (CID 69050911) is (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol.

What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol?

The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol is COC1C(O)[C@@H](COP2(=O)OCC[C@@H](c3ccncc3)O2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol?

The InChIKey is GTMUZBBXSSUZDM-RKUAKUMHSA-N. The full InChI is InChI=1S/C19H23N6O7P/c1-28-16-15(26)13(31-19(16)25-10-24-14-17(20)22-9-23-18(14)25)8-30-33(27)29-7-4-12(32-33)11-2-5-21-6-3-11/h2-3,5-6,9-10,12-13,15-16,19,26H,4,7-8H2,1H3,(H2,20,22,23)/t12-,13+,15?,16?,19+,33?/m0/s1.

What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol?

(2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol has a molecular weight of 478.40 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-5-(6-aminopurin-9-yl)-4-methoxy-2-[[(4S)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 69050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).