[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C9H15N3O7P+ — CID 513060

IUPAC[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)cn1
InChIInChI=1S/C9H14N3O7P/c10-6-1-2-12(4-11-6)9-7(14)8(5(3-13)18-9)19-20(15,16)17/h1-2,4-5,7-10,13-14H,3H2,(H2,15,16,17)/p+1/t5-,7+,8-,9-/m1/s1
InChIKeyVFVMTPSACYRMQK-VCGXYPBASA-O
MW308.21 g/mol
LogP-2.32
Rot. Bonds4

About [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 513060) has the molecular formula C9H15N3O7P+ and a molecular weight of 308.21 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID513060
Molecular FormulaC9H15N3O7P+
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Name[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESNc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)cn1
InChIInChI=1S/C9H14N3O7P/c10-6-1-2-12(4-11-6)9-7(14)8(5(3-13)18-9)19-20(15,16)17/h1-2,4-5,7-10,13-14H,3H2,(H2,15,16,17)/p+1/t5-,7+,8-,9-/m1/s1
InChIKeyVFVMTPSACYRMQK-VCGXYPBASA-O
XLogP-2.32
TPSA159.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 513060) is [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is Nc1cc[n+]([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)cn1.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is VFVMTPSACYRMQK-VCGXYPBASA-O. The full InChI is InChI=1S/C9H14N3O7P/c10-6-1-2-12(4-11-6)9-7(14)8(5(3-13)18-9)19-20(15,16)17/h1-2,4-5,7-10,13-14H,3H2,(H2,15,16,17)/p+1/t5-,7+,8-,9-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 308.21 g/mol, XLogP of -2.32, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-aminopyrimidin-1-ium-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 513060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).