[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H21N4O14P3 — CID 140528529

About [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 140528529) has the molecular formula C12H21N4O14P3 and a molecular weight of 538.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 140528529
• Molecular Formula: C12H21N4O14P3
• Molecular Weight: 538.24 g/mol
• Exact Mass: 538.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC=CC[C@@]1(n2ccc(N)nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C12H21N4O14P3/c13-4-1-3-12(16-5-2-8(14)15-11(16)19)10(18)9(17)7(28-12)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,4-5,7,9-10,17-18H,3,6,13H2,(H,23,24)(H,25,26)(H2,14,15,19)(H2,20,21,22)/t7-,9-,10-,12-/m1/s1
• InChIKey: GGJGOUNREUVWQI-UGKPPGOTSA-N
• XLogP: -2.20
• TPSA: 296.44 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	538.24
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 140528529) is [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC=CC[C@@]1(n2ccc(N)nc2=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is GGJGOUNREUVWQI-UGKPPGOTSA-N. The full InChI is InChI=1S/C12H21N4O14P3/c13-4-1-3-12(16-5-2-8(14)15-11(16)19)10(18)9(17)7(28-12)6-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,4-5,7,9-10,17-18H,3,6,13H2,(H,23,24)(H,25,26)(H2,14,15,19)(H2,20,21,22)/t7-,9-,10-,12-/m1/s1.

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

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.24 g/mol, XLogP of -2.20, 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-oxopyrimidin-1-yl)-5-(3-aminoprop-2-enyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 140528529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).