[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

C13H19N4O7P — CID 58196258

About [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (PubChem CID 58196258) has the molecular formula C13H19N4O7P and a molecular weight of 374.29 g/mol. Its IUPAC name is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

Molecular Properties

• Compound Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• PubChem CID: 58196258
• Molecular Formula: C13H19N4O7P
• Molecular Weight: 374.29 g/mol
• Exact Mass: 374.10
• IUPAC Name: [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
• SMILES: CO[C@]1(C)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)ncnc21
• InChI: InChI=1S/C13H19N4O7P/c1-13(21-2)8(19)11(23-24-25(20)6-18)22-12(13)17-4-3-7-9(14)15-5-16-10(7)17/h3-5,8,11-12,18-20H,6H2,1-2H3,(H2,14,15,16)/t8?,11-,12-,13-,25?/m1/s1
• InChIKey: DUCYUXLJLKZACV-FLPOHBPLSA-N
• XLogP: -0.16
• TPSA: 154.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.29
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The IUPAC name of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid (CID 58196258) is [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid.

What is the SMILES notation for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The canonical SMILES for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is CO[C@]1(C)C(O)[C@@H](OOP(O)CO)O[C@H]1n1ccc2c(N)ncnc21.

What is the InChIKey of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

The InChIKey is DUCYUXLJLKZACV-FLPOHBPLSA-N. The full InChI is InChI=1S/C13H19N4O7P/c1-13(21-2)8(19)11(23-24-25(20)6-18)22-12(13)17-4-3-7-9(14)15-5-16-10(7)17/h3-5,8,11-12,18-20H,6H2,1-2H3,(H2,14,15,16)/t8?,11-,12-,13-,25?/m1/s1.

What are the key properties of [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid?

[(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid has a molecular weight of 374.29 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-4-methoxy-4-methyloxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid is sourced from PubChem (CID 58196258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).