[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

About [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 135505840) has the molecular formula C11H18N5O12P3 and a molecular weight of 505.21 g/mol. Its IUPAC name is [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name	[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID	135505840
Molecular Formula	C11H18N5O12P3
Molecular Weight	505.21 g/mol
Exact Mass	505.02
IUPAC Name	[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES	Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2CO)c(=O)[nH]1
InChI	InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(6(7)2-17)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-7,17H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,7-/m1/s1
InChIKey	BFEIQVQVBMEJGH-FSDSQADBSA-N
XLogP	-0.79
TPSA	269.64 Å²
H-Bond Donors	7
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	505.21
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 135505840) is [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2C[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]2CO)c(=O)[nH]1.

What is the InChIKey of [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is BFEIQVQVBMEJGH-FSDSQADBSA-N. The full InChI is InChI=1S/C11H18N5O12P3/c12-11-14-9-8(10(18)15-11)13-4-16(9)7-1-5(6(7)2-17)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-7,17H,1-3H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,12,14,15,18)/t5-,6-,7-/m1/s1.

What are the key properties of [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 505.21 g/mol, XLogP of -0.79, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S,2R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)cyclobutyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 135505840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).