(2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol

C18H21N6O7P — CID 71013160

About (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol

(2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol (PubChem CID 71013160) has the molecular formula C18H21N6O7P and a molecular weight of 464.38 g/mol. Its IUPAC name is (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
• PubChem CID: 71013160
• Molecular Formula: C18H21N6O7P
• Molecular Weight: 464.38 g/mol
• Exact Mass: 464.12
• IUPAC Name: (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol
• SMILES: C[C@@]1(O)[C@H](O)C(O[P@]2(=O)OCC[C@H](c3ccncc3)O2)O[C@H]1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C18H21N6O7P/c1-18(26)13(25)16(29-17(18)24-9-23-12-14(19)21-8-22-15(12)24)31-32(27)28-7-4-11(30-32)10-2-5-20-6-3-10/h2-3,5-6,8-9,11,13,16-17,25-26H,4,7H2,1H3,(H2,19,21,22)/t11-,13-,16?,17-,18-,32-/m1/s1
• InChIKey: GWPAIOXYXUZIQT-NTLSWJNZSA-N
• XLogP: 1.07
• TPSA: 176.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.38
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
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,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol?

The IUPAC name of (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol (CID 71013160) is (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol.

What is the SMILES notation for (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol?

The canonical SMILES for (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol is C[C@@]1(O)[C@H](O)C(O[P@]2(=O)OCC[C@H](c3ccncc3)O2)O[C@H]1n1cnc2c(N)ncnc21.

What is the InChIKey of (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol?

The InChIKey is GWPAIOXYXUZIQT-NTLSWJNZSA-N. The full InChI is InChI=1S/C18H21N6O7P/c1-18(26)13(25)16(29-17(18)24-9-23-12-14(19)21-8-22-15(12)24)31-32(27)28-7-4-11(30-32)10-2-5-20-6-3-10/h2-3,5-6,8-9,11,13,16-17,25-26H,4,7H2,1H3,(H2,19,21,22)/t11-,13-,16?,17-,18-,32-/m1/s1.

What are the key properties of (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol?

(2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol has a molecular weight of 464.38 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-2-(6-aminopurin-9-yl)-3-methyl-5-[[(2R,4R)-2-oxo-4-pyridin-4-yl-1,3,2λ5-dioxaphosphinan-2-yl]oxy]oxolane-3,4-diol is sourced from PubChem (CID 71013160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).