[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C9H16N5O13P3 — CID 135514618

IUPAC[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)
InChIKeyOBABDJMYPMAQEP-UHFFFAOYSA-N
MW495.17 g/mol
LogP-1.62
Rot. Bonds11

About [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135514618) has the molecular formula C9H16N5O13P3 and a molecular weight of 495.17 g/mol. Its IUPAC name is [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135514618
Molecular FormulaC9H16N5O13P3
Molecular Weight495.17 g/mol
Exact Mass495.00
IUPAC Name[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,10,12,13,16)
InChIKeyOBABDJMYPMAQEP-UHFFFAOYSA-N
XLogP-1.62
TPSA278.87 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.17
LogP ≤ 5-1.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

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-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135514618) is [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2COC(CO)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is OBABDJMYPMAQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N5O13P3/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-24-5(1-15)2-25-29(20,21)27-30(22,23)26-28(17,18)19/h3,5,15H,1-2,4H2,(H,20,21)(H,22,23)(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-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 495.17 g/mol, XLogP of -1.62, 11 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135514618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).