CID 169408588

C10H14N5Na2O9P-2 — CID 169408588

IUPAC—
SMILESO.[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na.H2O/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;;/h2-6,9,16-17H,1H2,(H2,11,14,18)(H2,19,20,21);;;1H2/p-2/t3-,4?,5-,6-,9-;;;/m1.../s1
InChIKeyFDKFZOYOXJAXQC-RECCOLBKSA-L
MW425.20 g/mol
LogP-6.13
Rot. Bonds4

About CID 169408588

CID 169408588 (PubChem CID 169408588) has the molecular formula C10H14N5Na2O9P-2 and a molecular weight of 425.20 g/mol.

Molecular Properties

Compound NameCID 169408588
PubChem CID169408588
Molecular FormulaC10H14N5Na2O9P-2
Molecular Weight425.20 g/mol
Exact Mass425.03
IUPAC Name—
SMILESO.[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na.H2O/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;;/h2-6,9,16-17H,1H2,(H2,11,14,18)(H2,19,20,21);;;1H2/p-2/t3-,4?,5-,6-,9-;;;/m1.../s1
InChIKeyFDKFZOYOXJAXQC-RECCOLBKSA-L
XLogP-6.13
TPSA234.52 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.20
LogP ≤ 5-6.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
[(2R,3S,5R)-3-hydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 156594921
disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 73179537
9-[(2R,4R,5R)-5-(dihydroxyphosphinothioyloxymethyl)-4-hydroxyoxolan-2-yl]-2-imino-5H-purin-6-one
CID 163199924
[[[(2S,3R,5R)-3-(hydroxymethyl)-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 138962038
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-purin-6-one;hydrate
CID 146674704
tetrasodium;[5-(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171035222
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 45052544
CID 45055357
CID 45055357
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-imino-6,8-dioxopurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 142388194
disodium;[5-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 73449524

Frequently Asked Questions

What is the IUPAC name of CID 169408588?
The IUPAC name of CID 169408588 (CID 169408588) is not available.
What is the SMILES notation for CID 169408588?
The canonical SMILES for CID 169408588 is O.[H]/N=C1/N=C2C(N=CN2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1.[Na].[Na].
What is the InChIKey of CID 169408588?
The InChIKey is FDKFZOYOXJAXQC-RECCOLBKSA-L. The full InChI is InChI=1S/C10H14N5O8P.2Na.H2O/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21;;;/h2-6,9,16-17H,1H2,(H2,11,14,18)(H2,19,20,21);;;1H2/p-2/t3-,4?,5-,6-,9-;;;/m1.../s1.
What are the key properties of CID 169408588?
CID 169408588 has a molecular weight of 425.20 g/mol, XLogP of -6.13, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169408588 is sourced from PubChem (CID 169408588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).