[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H18N5O13P3 — CID 174005573

About [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 174005573) has the molecular formula C10H18N5O13P3 and a molecular weight of 509.20 g/mol. Its IUPAC name is [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 174005573
• Molecular Formula: C10H18N5O13P3
• Molecular Weight: 509.20 g/mol
• Exact Mass: 509.01
• IUPAC Name: [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: NC(N)=Nc1ccn([C@H]2C[C@@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C10H18N5O13P3/c11-9(12)13-7-1-2-15(10(17)14-7)8-3-5(16)6(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5-6,8,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t5-,6?,8-/m1/s1
• InChIKey: TVSCGOKENHUWRA-ONHAXZMJSA-N
• XLogP: -1.86
• TPSA: 288.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.20
LogP ≤ 5	-1.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 174005573) is [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NC(N)=Nc1ccn([C@H]2C[C@@H](O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is TVSCGOKENHUWRA-ONHAXZMJSA-N. The full InChI is InChI=1S/C10H18N5O13P3/c11-9(12)13-7-1-2-15(10(17)14-7)8-3-5(16)6(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,5-6,8,16H,3-4H2,(H,21,22)(H,23,24)(H2,18,19,20)(H4,11,12,13,14,17)/t5-,6?,8-/m1/s1.

What are the key properties of [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.20 g/mol, XLogP of -1.86, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 174005573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).