[5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H25N5O15P2 — CID 1012

About [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 1012) has the molecular formula C15H25N5O15P2 and a molecular weight of 577.33 g/mol. Its IUPAC name is [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 1012
• Molecular Formula: C15H25N5O15P2
• Molecular Weight: 577.33 g/mol
• Exact Mass: 577.08
• IUPAC Name: [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1NC=NC1OC(COP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31)
• InChIKey: QOUSHGMTBIIAHR-UHFFFAOYSA-N
• XLogP: -4.29
• TPSA: 318.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.33
LogP ≤ 5	-4.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

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 [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 1012) is [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1NC=NC1OC(COP(=O)(O)O)C(O)C1O.

What is the InChIKey of [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is QOUSHGMTBIIAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O15P2/c16-12(25)7-13(17-3-18-14-10(23)8(21)5(34-14)1-32-36(26,27)28)20(4-19-7)15-11(24)9(22)6(35-15)2-33-37(29,30)31/h3-6,8-11,14-15,21-24H,1-2H2,(H2,16,25)(H,17,18)(H2,26,27,28)(H2,29,30,31).

What are the key properties of [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 577.33 g/mol, XLogP of -4.29, 11 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[5-carbamoyl-3-[3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]amino]methylideneamino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 1012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).