tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C12H12N5Na4O12P3 — CID 171361373

IUPACtetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H16N5O12P3.4Na/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21);;;;/q;4*+1/p-4/t7-,8+,9+;;;;/m0..../s1
InChIKeyNIEPRLMRQFEVNQ-OLTRZSQBSA-J
MW603.13 g/mol
LogP-14.44
Rot. Bonds8

About tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171361373) has the molecular formula C12H12N5Na4O12P3 and a molecular weight of 603.13 g/mol. Its IUPAC name is tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Nametetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID171361373
Molecular FormulaC12H12N5Na4O12P3
Molecular Weight603.13 g/mol
Exact Mass602.93
IUPAC Nametetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESO=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C12H16N5O12P3.4Na/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21);;;;/q;4*+1/p-4/t7-,8+,9+;;;;/m0..../s1
InChIKeyNIEPRLMRQFEVNQ-OLTRZSQBSA-J
XLogP-14.44
TPSA248.61 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.13
LogP ≤ 5-14.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[[3-hydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323205
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
[(2R,3S,5R)-3-hydroxy-5-(imidazo[2,1-f]purin-3-ylmethyl)oxolan-2-yl]methyl dihydrogen phosphate
CID 158306031
disodium;[(2R,3S,5R)-5-[6-(dimethylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
CID 169439521
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dioxidophosphinothioyl phosphate
CID 137279664
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
[[[(2R,3S,5R)-5-(4-amino-5-iodo-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 122706513
[6-aminohexoxy(oxido)phosphoryl] [[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140603354
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[[[4-amino-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171323078

Frequently Asked Questions

What is the IUPAC name of tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171361373) is tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is NIEPRLMRQFEVNQ-OLTRZSQBSA-J. The full InChI is InChI=1S/C12H16N5O12P3.4Na/c18-7-3-9(17-6-14-10-11-13-1-2-16(11)5-15-12(10)17)27-8(7)4-26-31(22,23)29-32(24,25)28-30(19,20)21;;;;/h1-2,5-9,18H,3-4H2,(H,22,23)(H,24,25)(H2,19,20,21);;;;/q;4*+1/p-4/t7-,8+,9+;;;;/m0..../s1.
What are the key properties of tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 603.13 g/mol, XLogP of -14.44, 8 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;[[[(2R,3S,5R)-3-hydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171361373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).