[(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

C13H23N4O15P3 — CID 101038722

About [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate

[(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (PubChem CID 101038722) has the molecular formula C13H23N4O15P3 and a molecular weight of 568.26 g/mol. Its IUPAC name is [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• PubChem CID: 101038722
• Molecular Formula: C13H23N4O15P3
• Molecular Weight: 568.26 g/mol
• Exact Mass: 568.04
• IUPAC Name: [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
• SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(N)C(N)=O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C13H23N4O15P3/c1-6-3-17(13(21)16-12(6)20)10-2-8(18)9(30-10)5-29-34(24,25)32-35(26,27)31-33(22,23)28-4-7(14)11(15)19/h3,7-10,18H,2,4-5,14H2,1H3,(H2,15,19)(H,22,23)(H,24,25)(H,26,27)(H,16,20,21)/t7?,8-,9+,10+/m0/s1
• InChIKey: SNQRSJOHYNFSKS-HCZOVWHVSA-N
• XLogP: -2.33
• TPSA: 302.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.26
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	7
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 [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The IUPAC name of [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate (CID 101038722) is [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate.

What is the SMILES notation for [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The canonical SMILES for [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC(N)C(N)=O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

The InChIKey is SNQRSJOHYNFSKS-HCZOVWHVSA-N. The full InChI is InChI=1S/C13H23N4O15P3/c1-6-3-17(13(21)16-12(6)20)10-2-8(18)9(30-10)5-29-34(24,25)32-35(26,27)31-33(22,23)28-4-7(14)11(15)19/h3,7-10,18H,2,4-5,14H2,1H3,(H2,15,19)(H,22,23)(H,24,25)(H,26,27)(H,16,20,21)/t7?,8-,9+,10+/m0/s1.

What are the key properties of [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate?

[(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate has a molecular weight of 568.26 g/mol, XLogP of -2.33, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2,3-diamino-3-oxopropoxy)-hydroxyphosphoryl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate is sourced from PubChem (CID 101038722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).