sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

C10H13N5NaO7P — CID 53432418

IUPACsodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1OC(CO)C(OP(=O)([O-])O)C1O.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+1/p-1
InChIKeySDAZUSUFEKKBAD-UHFFFAOYSA-M
MW369.21 g/mol
LogP-5.49
Rot. Bonds4

About sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate

sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (PubChem CID 53432418) has the molecular formula C10H13N5NaO7P and a molecular weight of 369.21 g/mol. Its IUPAC name is sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
PubChem CID53432418
Molecular FormulaC10H13N5NaO7P
Molecular Weight369.21 g/mol
Exact Mass369.05
IUPAC Namesodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
SMILESNc1ncnc2c1ncn2C1OC(CO)C(OP(=O)([O-])O)C1O.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+1/p-1
InChIKeySDAZUSUFEKKBAD-UHFFFAOYSA-M
XLogP-5.49
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.21
LogP ≤ 5-5.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
[(2R,3S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 71313042
[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 53481006
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 14054623
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
tetrasodium;bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);[[hydroxy-[hydroxy(oxido)phosphoryl]oxyphosphoryl]oxy-oxidophosphoryl] phosphate;dodecahydrate
CID 172742277

Frequently Asked Questions

What is the IUPAC name of sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The IUPAC name of sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate (CID 53432418) is sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate.
What is the SMILES notation for sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The canonical SMILES for sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is Nc1ncnc2c1ncn2C1OC(CO)C(OP(=O)([O-])O)C1O.[Na+].
What is the InChIKey of sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
The InChIKey is SDAZUSUFEKKBAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+1/p-1.
What are the key properties of sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate?
sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 369.21 g/mol, XLogP of -5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 53432418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).