[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate

C10H16N5O6P — CID 67947814

IUPAC[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNc1ncc2ncn(CCC(CO)C(O)OP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O6P/c11-10-12-3-7-8(14-10)15(5-13-7)2-1-6(4-16)9(17)21-22(18,19)20/h3,5-6,9,16-17H,1-2,4H2,(H2,11,12,14)(H2,18,19,20)
InChIKeyHWVODJUPEBWIPR-UHFFFAOYSA-N
MW333.24 g/mol
LogP-1.17
Rot. Bonds7

About [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate

[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 67947814) has the molecular formula C10H16N5O6P and a molecular weight of 333.24 g/mol. Its IUPAC name is [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID67947814
Molecular FormulaC10H16N5O6P
Molecular Weight333.24 g/mol
Exact Mass333.08
IUPAC Name[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNc1ncc2ncn(CCC(CO)C(O)OP(=O)(O)O)c2n1
InChIInChI=1S/C10H16N5O6P/c11-10-12-3-7-8(14-10)15(5-13-7)2-1-6(4-16)9(17)21-22(18,19)20/h3,5-6,9,16-17H,1-2,4H2,(H2,11,12,14)(H2,18,19,20)
InChIKeyHWVODJUPEBWIPR-UHFFFAOYSA-N
XLogP-1.17
TPSA176.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.24
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 67947814) is [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate is Nc1ncc2ncn(CCC(CO)C(O)OP(=O)(O)O)c2n1.
What is the InChIKey of [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is HWVODJUPEBWIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O6P/c11-10-12-3-7-8(14-10)15(5-13-7)2-1-6(4-16)9(17)21-22(18,19)20/h3,5-6,9,16-17H,1-2,4H2,(H2,11,12,14)(H2,18,19,20).
What are the key properties of [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 333.24 g/mol, XLogP of -1.17, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminopurin-9-yl)-1-hydroxy-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 67947814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).