CID 137179828

C10H14N5Na2O8P — CID 137179828

IUPAC—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
InChIKeyCGQAIYAEMBAVGK-LGVAUZIVSA-N
MW409.20 g/mol
LogP-3.33
Rot. Bonds4

About CID 137179828

CID 137179828 (PubChem CID 137179828) has the molecular formula C10H14N5Na2O8P and a molecular weight of 409.20 g/mol.

Molecular Properties

Compound NameCID 137179828
PubChem CID137179828
Molecular FormulaC10H14N5Na2O8P
Molecular Weight409.20 g/mol
Exact Mass409.04
IUPAC Name—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
InChIKeyCGQAIYAEMBAVGK-LGVAUZIVSA-N
XLogP-3.33
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.20
LogP ≤ 5-3.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Guanosine-3'-monophosphate disodium
CID 170847403
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
CID 170845327
CID 170845327
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
CID 135887834
CID 135887834
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620

Frequently Asked Questions

What is the IUPAC name of CID 137179828?
The IUPAC name of CID 137179828 (CID 137179828) is not available.
What is the SMILES notation for CID 137179828?
The canonical SMILES for CID 137179828 is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)[nH]1.[Na].[Na].
What is the InChIKey of CID 137179828?
The InChIKey is CGQAIYAEMBAVGK-LGVAUZIVSA-N. The full InChI is InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1.
What are the key properties of CID 137179828?
CID 137179828 has a molecular weight of 409.20 g/mol, XLogP of -3.33, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137179828 is sourced from PubChem (CID 137179828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).