CID 158496249

C10H14N5NaO6P — CID 158496249

IUPAC—
SMILESNc1ncnc2c1ncn2[C@@H]1OC[C@H](OCP(=O)(O)O)[C@H]1O.[Na]
InChIInChI=1S/C10H14N5O6P.Na/c11-8-6-9(13-2-12-8)15(3-14-6)10-7(16)5(1-20-10)21-4-22(17,18)19;/h2-3,5,7,10,16H,1,4H2,(H2,11,12,13)(H2,17,18,19);/t5-,7+,10+;/m0./s1
InChIKeyHJIFNLRBZCFVMV-ACBLBPHJSA-N
MW354.22 g/mol
LogP-1.56
Rot. Bonds4

About CID 158496249

CID 158496249 (PubChem CID 158496249) has the molecular formula C10H14N5NaO6P and a molecular weight of 354.22 g/mol.

Molecular Properties

Compound NameCID 158496249
PubChem CID158496249
Molecular FormulaC10H14N5NaO6P
Molecular Weight354.22 g/mol
Exact Mass354.06
IUPAC Name—
SMILESNc1ncnc2c1ncn2[C@@H]1OC[C@H](OCP(=O)(O)O)[C@H]1O.[Na]
InChIInChI=1S/C10H14N5O6P.Na/c11-8-6-9(13-2-12-8)15(3-14-6)10-7(16)5(1-20-10)21-4-22(17,18)19;/h2-3,5,7,10,16H,1,4H2,(H2,11,12,13)(H2,17,18,19);/t5-,7+,10+;/m0./s1
InChIKeyHJIFNLRBZCFVMV-ACBLBPHJSA-N
XLogP-1.56
TPSA165.84 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 5-1.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S)-2-(6-aminopurin-9-yl)-4-[di(propan-2-yloxy)phosphorylmethoxy]oxolan-3-ol
CID 87424362
[(1S,2S,4R,5R)-4-(6-aminopurin-9-yl)-2-bicyclo[3.1.0]hexanyl]oxymethylphosphonic acid
CID 50900871
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl] dihydrogen phosphate;hydrate
CID 91654157
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236
[(2R,5R)-2-(aminomethyl)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen phosphate
CID 67233006
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
[(2R,4S,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 133126807
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[(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

Frequently Asked Questions

What is the IUPAC name of CID 158496249?
The IUPAC name of CID 158496249 (CID 158496249) is not available.
What is the SMILES notation for CID 158496249?
The canonical SMILES for CID 158496249 is Nc1ncnc2c1ncn2[C@@H]1OC[C@H](OCP(=O)(O)O)[C@H]1O.[Na].
What is the InChIKey of CID 158496249?
The InChIKey is HJIFNLRBZCFVMV-ACBLBPHJSA-N. The full InChI is InChI=1S/C10H14N5O6P.Na/c11-8-6-9(13-2-12-8)15(3-14-6)10-7(16)5(1-20-10)21-4-22(17,18)19;/h2-3,5,7,10,16H,1,4H2,(H2,11,12,13)(H2,17,18,19);/t5-,7+,10+;/m0./s1.
What are the key properties of CID 158496249?
CID 158496249 has a molecular weight of 354.22 g/mol, XLogP of -1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158496249 is sourced from PubChem (CID 158496249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).