[[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H19N4O14P3 — CID 87636169

About [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87636169) has the molecular formula C12H19N4O14P3 and a molecular weight of 536.22 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 87636169
• Molecular Formula: C12H19N4O14P3
• Molecular Weight: 536.22 g/mol
• Exact Mass: 536.01
• IUPAC Name: [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CCNc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N
• InChI: InChI=1S/C12H19N4O14P3/c1-2-3-14-6-4-16(12(19)15-10(6)13)11-9(18)8(17)7(28-11)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h1,4,7-9,11,14,17-18H,3,5H2,(H,23,24)(H,25,26)(H2,13,15,19)(H2,20,21,22)/t7-,8-,9-,11-/m1/s1
• InChIKey: ZOHZQUYSVIDRGB-TURQNECASA-N
• XLogP: -2.17
• TPSA: 282.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.22
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87636169) is [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CCNc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)nc1N.

What is the InChIKey of [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is ZOHZQUYSVIDRGB-TURQNECASA-N. The full InChI is InChI=1S/C12H19N4O14P3/c1-2-3-14-6-4-16(12(19)15-10(6)13)11-9(18)8(17)7(28-11)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h1,4,7-9,11,14,17-18H,3,5H2,(H,23,24)(H,25,26)(H2,13,15,19)(H2,20,21,22)/t7-,8-,9-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 536.22 g/mol, XLogP of -2.17, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-[4-amino-2-oxo-5-(prop-2-ynylamino)pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).