disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

C10H11N4Na2O8P — CID 73179537

IUPACdisodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESO=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-7,10,15-16H,1H2,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyNTVXBXKHNUCPKQ-UHFFFAOYSA-L
MW392.17 g/mol
LogP-10.03
Rot. Bonds4

About disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate

disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (PubChem CID 73179537) has the molecular formula C10H11N4Na2O8P and a molecular weight of 392.17 g/mol. Its IUPAC name is disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
PubChem CID73179537
Molecular FormulaC10H11N4Na2O8P
Molecular Weight392.17 g/mol
Exact Mass392.01
IUPAC Namedisodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
SMILESO=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+]
InChIInChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-7,10,15-16H,1H2,(H2,18,19,20);;/q;2*+1/p-2
InChIKeyNTVXBXKHNUCPKQ-UHFFFAOYSA-L
XLogP-10.03
TPSA179.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.17
LogP ≤ 5-10.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 45052544
trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
CID 73449427
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
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122130232
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
CID 169408588
CID 169408588
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
CID 45055357
CID 45055357
disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
CID 175757533
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5H-purin-6-one
CID 156588757
[(2R,3S,4R)-3,4,5-trihydroxy(413C)oxolan-2-yl]methyl phosphate
CID 24794356

Frequently Asked Questions

What is the IUPAC name of disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate (CID 73179537) is disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is O=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+].
What is the InChIKey of disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?
The InChIKey is NTVXBXKHNUCPKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13N4O8P.2Na/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;/h2-7,10,15-16H,1H2,(H2,18,19,20);;/q;2*+1/p-2.
What are the key properties of disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate?
disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate has a molecular weight of 392.17 g/mol, XLogP of -10.03, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate is sourced from PubChem (CID 73179537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).