[[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H21N4O14P3 — CID 129180428

About [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 129180428) has the molecular formula C12H21N4O14P3 and a molecular weight of 538.24 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 129180428
• Molecular Formula: C12H21N4O14P3
• Molecular Weight: 538.24 g/mol
• Exact Mass: 538.03
• IUPAC Name: [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CC[C@@]1(n2cc(N)c(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/c1-2-3-12(16-4-6(13)10(14)15-11(16)19)9(18)8(17)7(28-12)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,7-9,17-18H,1,3,5,13H2,(H,23,24)(H,25,26)(H2,14,15,19)(H2,20,21,22)/t7-,8-,9-,12-/m1/s1
• InChIKey: URXZONHZMQUTJL-MFYTUXHUSA-N
• XLogP: -1.90
• 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	-1.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 129180428) is [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC[C@@]1(n2cc(N)c(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-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is URXZONHZMQUTJL-MFYTUXHUSA-N. The full InChI is InChI=1S/C12H21N4O14P3/c1-2-3-12(16-4-6(13)10(14)15-11(16)19)9(18)8(17)7(28-12)5-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4,7-9,17-18H,1,3,5,13H2,(H,23,24)(H,25,26)(H2,14,15,19)(H2,20,21,22)/t7-,8-,9-,12-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 538.24 g/mol, XLogP of -1.90, 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-(4,5-diamino-2-oxopyrimidin-1-yl)-3,4-dihydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 129180428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).