[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate

C9H14N5O7P — CID 135434162

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate
SMILESNc1nc2c(ncn2COC(CO)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-20-5(1-15)2-21-22(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKeyLSJIZCGOXSEZNF-UHFFFAOYSA-N
MW335.21 g/mol
LogP-1.85
Rot. Bonds7

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate (PubChem CID 135434162) has the molecular formula C9H14N5O7P and a molecular weight of 335.21 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate
PubChem CID135434162
Molecular FormulaC9H14N5O7P
Molecular Weight335.21 g/mol
Exact Mass335.06
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate
SMILESNc1nc2c(ncn2COC(CO)COP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-20-5(1-15)2-21-22(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16)
InChIKeyLSJIZCGOXSEZNF-UHFFFAOYSA-N
XLogP-1.85
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 5-1.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate (CID 135434162) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate is Nc1nc2c(ncn2COC(CO)COP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate?
The InChIKey is LSJIZCGOXSEZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N5O7P/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-20-5(1-15)2-21-22(17,18)19/h3,5,15H,1-2,4H2,(H2,17,18,19)(H3,10,12,13,16).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate has a molecular weight of 335.21 g/mol, XLogP of -1.85, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] dihydrogen phosphate is sourced from PubChem (CID 135434162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).