1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

C18H29N4O8P — CID 137196695

About 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 137196695) has the molecular formula C18H29N4O8P and a molecular weight of 460.42 g/mol. Its IUPAC name is 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

• Compound Name: 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• PubChem CID: 137196695
• Molecular Formula: C18H29N4O8P
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.17
• IUPAC Name: 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
• SMILES: CCC(O)(CC)P(=O)(O)OC(C)CC1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)C1O
• InChI: InChI=1S/C18H29N4O8P/c1-4-18(26,5-2)31(27,28)30-9(3)8-11-12(23)13(24)16(29-11)22-7-6-10-14(22)20-17(19)21-15(10)25/h6-7,9,11-13,16,23-24,26H,4-5,8H2,1-3H3,(H,27,28)(H3,19,20,21,25)/t9?,11?,12?,13-,16-/m1/s1
• InChIKey: XGIPRGXBJHUVON-AYNBTLKISA-N
• XLogP: 0.42
• TPSA: 193.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The IUPAC name of 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 137196695) is 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

What is the SMILES notation for 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The canonical SMILES for 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(O)(CC)P(=O)(O)OC(C)CC1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)C1O.

What is the InChIKey of 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

The InChIKey is XGIPRGXBJHUVON-AYNBTLKISA-N. The full InChI is InChI=1S/C18H29N4O8P/c1-4-18(26,5-2)31(27,28)30-9(3)8-11-12(23)13(24)16(29-11)22-7-6-10-14(22)20-17(19)21-15(10)25/h6-7,9,11-13,16,23-24,26H,4-5,8H2,1-3H3,(H,27,28)(H3,19,20,21,25)/t9?,11?,12?,13-,16-/m1/s1.

What are the key properties of 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?

1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 460.42 g/mol, XLogP of 0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]propan-2-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 137196695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).