[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

About [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155537251) has the molecular formula C11H18N6O8P2 and a molecular weight of 424.25 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name	[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID	155537251
Molecular Formula	C11H18N6O8P2
Molecular Weight	424.25 g/mol
Exact Mass	424.07
IUPAC Name	[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILES	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)CP(=O)(O)O)[C@H]1N
InChI	InChI=1S/C11H18N6O8P2/c12-6-8(25-27(22,23)4-26(19,20)21)5(1-18)24-11(6)17-3-16-7-9(13)14-2-15-10(7)17/h2-3,5-6,8,11,18H,1,4,12H2,(H,22,23)(H2,13,14,15)(H2,19,20,21)/t5-,6-,8-,11-/m1/s1
InChIKey	ISUGAZWCZCYRGQ-HUKYDQBMSA-N
XLogP	-1.67
TPSA	229.16 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	424.25
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 155537251) is [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)CP(=O)(O)O)[C@H]1N.

What is the InChIKey of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is ISUGAZWCZCYRGQ-HUKYDQBMSA-N. The full InChI is InChI=1S/C11H18N6O8P2/c12-6-8(25-27(22,23)4-26(19,20)21)5(1-18)24-11(6)17-3-16-7-9(13)14-2-15-10(7)17/h2-3,5-6,8,11,18H,1,4,12H2,(H,22,23)(H2,13,14,15)(H2,19,20,21)/t5-,6-,8-,11-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?

[[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 424.25 g/mol, XLogP of -1.67, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-4-amino-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155537251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).