[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate

C9H16N3O14P3 — CID 54001794

IUPAC[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1nccc(NC2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[nH]1
InChIInChI=1S/C9H16N3O14P3/c13-3-4-6(14)7(8(23-4)11-5-1-2-10-9(15)12-5)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,12,15)/t4-,6-,7+,8?/m1/s1
InChIKeyKMDDVNXNZYIHSC-STUHELBRSA-N
MW483.16 g/mol
LogP-2.03
Rot. Bonds9

About [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate

[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 54001794) has the molecular formula C9H16N3O14P3 and a molecular weight of 483.16 g/mol. Its IUPAC name is [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate
PubChem CID54001794
Molecular FormulaC9H16N3O14P3
Molecular Weight483.16 g/mol
Exact Mass482.98
IUPAC Name[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate
SMILESO=c1nccc(NC2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[nH]1
InChIInChI=1S/C9H16N3O14P3/c13-3-4-6(14)7(8(23-4)11-5-1-2-10-9(15)12-5)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,12,15)/t4-,6-,7+,8?/m1/s1
InChIKeyKMDDVNXNZYIHSC-STUHELBRSA-N
XLogP-2.03
TPSA267.29 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.16
LogP ≤ 5-2.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate (CID 54001794) is [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate is O=c1nccc(NC2O[C@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[nH]1.
What is the InChIKey of [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is KMDDVNXNZYIHSC-STUHELBRSA-N. The full InChI is InChI=1S/C9H16N3O14P3/c13-3-4-6(14)7(8(23-4)11-5-1-2-10-9(15)12-5)24-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,16,17,18)(H2,10,11,12,15)/t4-,6-,7+,8?/m1/s1.
What are the key properties of [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate?
[hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 483.16 g/mol, XLogP of -2.03, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(3S,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(2-oxo-1H-pyrimidin-6-yl)amino]oxolan-3-yl]oxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 54001794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).