CID 169408575

C10H20N5Na2O16P3-2 — CID 169408575

IUPAC—
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.O.O.O.[Na].[Na]
InChIInChI=1S/C10H16N5O13P3.2Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;3*1H2/p-2/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeyTXWHIXISQHHEHC-AZGWGOJFSA-L
MW605.19 g/mol
LogP-6.13
Rot. Bonds8

About CID 169408575

CID 169408575 (PubChem CID 169408575) has the molecular formula C10H20N5Na2O16P3-2 and a molecular weight of 605.19 g/mol.

Molecular Properties

Compound NameCID 169408575
PubChem CID169408575
Molecular FormulaC10H20N5Na2O16P3-2
Molecular Weight605.19 g/mol
Exact Mass604.99
IUPAC Name—
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.O.O.O.[Na].[Na]
InChIInChI=1S/C10H16N5O13P3.2Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;3*1H2/p-2/t4-,6-,7-,10-;;;;;/m1...../s1
InChIKeyTXWHIXISQHHEHC-AZGWGOJFSA-L
XLogP-6.13
TPSA379.29 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.19
LogP ≤ 5-6.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 169408575 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

disodium;[[[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 136590534
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;dihydrate
CID 56777368
disodium;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 91658900
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
CID 134977896
magnesium;disodium;[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;chloride
CID 157120449
CID 172640163
CID 172640163
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate;dioxovanadium
CID 25199738
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
ADP monopotassium
CID 86670883
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790

Frequently Asked Questions

What is the IUPAC name of CID 169408575?
The IUPAC name of CID 169408575 (CID 169408575) is not available.
What is the SMILES notation for CID 169408575?
The canonical SMILES for CID 169408575 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)([O-])OP(=O)([O-])O)[C@@H](O)[C@H]1O.O.O.O.[Na].[Na].
What is the InChIKey of CID 169408575?
The InChIKey is TXWHIXISQHHEHC-AZGWGOJFSA-L. The full InChI is InChI=1S/C10H16N5O13P3.2Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;3*1H2/p-2/t4-,6-,7-,10-;;;;;/m1...../s1.
What are the key properties of CID 169408575?
CID 169408575 has a molecular weight of 605.19 g/mol, XLogP of -6.13, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169408575 is sourced from PubChem (CID 169408575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).