sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

C10H14N5NaO7P+ — CID 135502120

IUPACsodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=c1\ncn(C2OC(COP(=O)(O)O)C(O)C2O)c2nc[nH]c12.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10-11,16-17H,1H2,(H,12,13)(H2,18,19,20);/q;+1/b11-8-;
InChIKeyAYEQVWNPXVQLRP-MKFZHGHUSA-N
MW370.21 g/mol
LogP-5.03
Rot. Bonds4

About sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate

sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 135502120) has the molecular formula C10H14N5NaO7P+ and a molecular weight of 370.21 g/mol. Its IUPAC name is sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Namesodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID135502120
Molecular FormulaC10H14N5NaO7P+
Molecular Weight370.21 g/mol
Exact Mass370.05
IUPAC Namesodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
SMILES[H]/N=c1\ncn(C2OC(COP(=O)(O)O)C(O)C2O)c2nc[nH]c12.[Na+]
InChIInChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10-11,16-17H,1H2,(H,12,13)(H2,18,19,20);/q;+1/b11-8-;
InChIKeyAYEQVWNPXVQLRP-MKFZHGHUSA-N
XLogP-5.03
TPSA186.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.21
LogP ≤ 5-5.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;7H-purin-6-amine
CID 69402393
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-3-yl]phosphonic acid;sulfuric acid
CID 175015908
[3-[[3-[[3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [4-hydroxy-5-(6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135508836
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[4-chloro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 137092605
[[(2R,4R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 6852028
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970

Frequently Asked Questions

What is the IUPAC name of sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate (CID 135502120) is sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is [H]/N=c1\ncn(C2OC(COP(=O)(O)O)C(O)C2O)c2nc[nH]c12.[Na+].
What is the InChIKey of sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is AYEQVWNPXVQLRP-MKFZHGHUSA-N. The full InChI is InChI=1S/C10H14N5O7P.Na/c11-8-5-9(13-2-12-5)15(3-14-8)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10-11,16-17H,1H2,(H,12,13)(H2,18,19,20);/q;+1/b11-8-;.
What are the key properties of sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate?
sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 370.21 g/mol, XLogP of -5.03, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135502120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).