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

C8H14N5O12P3 — CID 135405018

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)
InChIKeyAYWLSIKEOSXJLA-UHFFFAOYSA-N
MW465.15 g/mol
LogP-0.98
Rot. Bonds10

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

[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135405018) has the molecular formula C8H14N5O12P3 and a molecular weight of 465.15 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID135405018
Molecular FormulaC8H14N5O12P3
Molecular Weight465.15 g/mol
Exact Mass464.99
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14)
InChIKeyAYWLSIKEOSXJLA-UHFFFAOYSA-N
XLogP-0.98
TPSA258.64 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500465.15
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135405018) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2COCCOP(=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]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AYWLSIKEOSXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N5O12P3/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-22-1-2-23-27(18,19)25-28(20,21)24-26(15,16)17/h3H,1-2,4H2,(H,18,19)(H,20,21)(H2,15,16,17)(H3,9,11,12,14).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 465.15 g/mol, XLogP of -0.98, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135405018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).