(3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile

C20H21N6O7P — CID 90207207

About (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile

(3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile (PubChem CID 90207207) has the molecular formula C20H21N6O7P and a molecular weight of 488.40 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile
• PubChem CID: 90207207
• Molecular Formula: C20H21N6O7P
• Molecular Weight: 488.40 g/mol
• Exact Mass: 488.12
• IUPAC Name: (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile
• SMILES: COc1nc(N)nc2c1ncn2C1O[C@H](COP2(=O)OCc3ccccc3O2)[C@@H](O)[C@@]1(C)C#N
• InChI: InChI=1S/C20H21N6O7P/c1-20(9-21)15(27)13(8-31-34(28)30-7-11-5-3-4-6-12(11)33-34)32-18(20)26-10-23-14-16(26)24-19(22)25-17(14)29-2/h3-6,10,13,15,18,27H,7-8H2,1-2H3,(H2,22,24,25)/t13-,15-,18?,20-,34?/m1/s1
• InChIKey: PCQRKMTVUUFUAH-SZLVLLHQSA-N
• XLogP: 1.94
• TPSA: 176.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.40
LogP ≤ 5	1.94
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 (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile?

The IUPAC name of (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile (CID 90207207) is (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile.

What is the SMILES notation for (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile?

The canonical SMILES for (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile is COc1nc(N)nc2c1ncn2C1O[C@H](COP2(=O)OCc3ccccc3O2)[C@@H](O)[C@@]1(C)C#N.

What is the InChIKey of (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile?

The InChIKey is PCQRKMTVUUFUAH-SZLVLLHQSA-N. The full InChI is InChI=1S/C20H21N6O7P/c1-20(9-21)15(27)13(8-31-34(28)30-7-11-5-3-4-6-12(11)33-34)32-18(20)26-10-23-14-16(26)24-19(22)25-17(14)29-2/h3-6,10,13,15,18,27H,7-8H2,1-2H3,(H2,22,24,25)/t13-,15-,18?,20-,34?/m1/s1.

What are the key properties of (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile?

(3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile has a molecular weight of 488.40 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-4-hydroxy-3-methyl-5-[(2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]oxolane-3-carbonitrile is sourced from PubChem (CID 90207207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).