CID 131880854

C10H28N5Na2O13P — CID 131880854

IUPAC—
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.O.O.O.O.O.O.O.[Na].[Na]
InChIInChI=1S/C10H14N5O6P.2Na.7H2O/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;;;;;;;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;;7*1H2/t5-,6+,7+;;;;;;;;;/m0........./s1
InChIKeyRLLNXQZLEAQZSJ-FGFCEDIUSA-N
MW503.31 g/mol
LogP-7.37
Rot. Bonds4

About CID 131880854

CID 131880854 (PubChem CID 131880854) has the molecular formula C10H28N5Na2O13P and a molecular weight of 503.31 g/mol.

Molecular Properties

Compound NameCID 131880854
PubChem CID131880854
Molecular FormulaC10H28N5Na2O13P
Molecular Weight503.31 g/mol
Exact Mass503.12
IUPAC Name—
SMILESNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.O.O.O.O.O.O.O.[Na].[Na]
InChIInChI=1S/C10H14N5O6P.2Na.7H2O/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;;;;;;;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;;7*1H2/t5-,6+,7+;;;;;;;;;/m0........./s1
InChIKeyRLLNXQZLEAQZSJ-FGFCEDIUSA-N
XLogP-7.37
TPSA386.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.31
LogP ≤ 5-7.37
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

2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
[(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]methyl dihydrogen phosphate
CID 57297101
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 54550870
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-3-hydroxypropanoate
CID 90228371
CID 10206456
CID 10206456
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171

Frequently Asked Questions

What is the IUPAC name of CID 131880854?
The IUPAC name of CID 131880854 (CID 131880854) is not available.
What is the SMILES notation for CID 131880854?
The canonical SMILES for CID 131880854 is Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1.O.O.O.O.O.O.O.[Na].[Na].
What is the InChIKey of CID 131880854?
The InChIKey is RLLNXQZLEAQZSJ-FGFCEDIUSA-N. The full InChI is InChI=1S/C10H14N5O6P.2Na.7H2O/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19;;;;;;;;;/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19);;;7*1H2/t5-,6+,7+;;;;;;;;;/m0........./s1.
What are the key properties of CID 131880854?
CID 131880854 has a molecular weight of 503.31 g/mol, XLogP of -7.37, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131880854 is sourced from PubChem (CID 131880854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).