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

C12H21N4O13P3 — CID 171407067

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

[[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 171407067) has the molecular formula C12H21N4O13P3 and a molecular weight of 522.24 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 171407067
• Molecular Formula: C12H21N4O13P3
• Molecular Weight: 522.24 g/mol
• Exact Mass: 522.03
• IUPAC Name: [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C=CC[C@]1(n2cc(N)c(N)nc2=O)C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C12H21N4O13P3/c1-2-3-12(16-5-7(13)10(14)15-11(16)18)4-8(17)9(27-12)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,5,8-9,17H,1,3-4,6,13H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t8-,9+,12+/m0/s1
• InChIKey: SOKDZVHCCODYGN-YGOYTEALSA-N
• XLogP: -0.87
• TPSA: 276.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	522.24
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 171407067) is [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

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

The canonical SMILES for [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=CC[C@]1(n2cc(N)c(N)nc2=O)C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

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

The InChIKey is SOKDZVHCCODYGN-YGOYTEALSA-N. The full InChI is InChI=1S/C12H21N4O13P3/c1-2-3-12(16-5-7(13)10(14)15-11(16)18)4-8(17)9(27-12)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h2,5,8-9,17H,1,3-4,6,13H2,(H,22,23)(H,24,25)(H2,14,15,18)(H2,19,20,21)/t8-,9+,12+/m0/s1.

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

[[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 522.24 g/mol, XLogP of -0.87, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-3-hydroxy-5-prop-2-enyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 171407067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).