2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C24H33N8O13P — CID 160852216

About 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 160852216) has the molecular formula C24H33N8O13P and a molecular weight of 672.54 g/mol. Its IUPAC name is 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

• Compound Name: 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• PubChem CID: 160852216
• Molecular Formula: C24H33N8O13P
• Molecular Weight: 672.54 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• SMILES: C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C12H17N4O8P.C12H16N4O5/c1-12(20)6(18)9(23-24-25(21)4-17)22-10(12)16-3-2-5-7(16)14-11(13)15-8(5)19;1-12(20)7(18)6(4-17)21-10(12)16-3-2-5-8(16)14-11(13)15-9(5)19/h2-3,6,9-10,17-18,20-21H,4H2,1H3,(H3,13,14,15,19);2-3,6-7,10,17-18,20H,4H2,1H3,(H3,13,14,15,19)/t6?,9-,10-,12-,25?;6-,7?,10-,12-/m11/s1
• InChIKey: SJKFIUORTHJFMQ-CVGOPTLZSA-N
• XLogP: -3.22
• TPSA: 331.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The IUPAC name of 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 160852216) is 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

What is the SMILES notation for 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The canonical SMILES for 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is C[C@@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.C[C@@]1(O)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The InChIKey is SJKFIUORTHJFMQ-CVGOPTLZSA-N. The full InChI is InChI=1S/C12H17N4O8P.C12H16N4O5/c1-12(20)6(18)9(23-24-25(21)4-17)22-10(12)16-3-2-5-7(16)14-11(13)15-8(5)19;1-12(20)7(18)6(4-17)21-10(12)16-3-2-5-8(16)14-11(13)15-9(5)19/h2-3,6,9-10,17-18,20-21H,4H2,1H3,(H3,13,14,15,19);2-3,6-7,10,17-18,20H,4H2,1H3,(H3,13,14,15,19)/t6?,9-,10-,12-,25?;6-,7?,10-,12-/m11/s1.

What are the key properties of 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 672.54 g/mol, XLogP of -3.22, 7 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 160852216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).