disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate

C10H16N5Na2O15P3 — CID 160552839

IUPACdisodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P([O-])([O-])OP(=O)(O)OP(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C10H13N5O5.2Na.H5O10P3/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/t3-,5-,6-,9-;;;/m1.../s1
InChIKeyQYHKKDARKNSMCD-CYCLDIHTSA-L
MW585.16 g/mol
LogP-10.64
Rot. Bonds6

About disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate

disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate (PubChem CID 160552839) has the molecular formula C10H16N5Na2O15P3 and a molecular weight of 585.16 g/mol. Its IUPAC name is disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate.

Molecular Properties

Compound Namedisodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
PubChem CID160552839
Molecular FormulaC10H16N5Na2O15P3
Molecular Weight585.16 g/mol
Exact Mass584.97
IUPAC Namedisodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P([O-])([O-])OP(=O)(O)OP(=O)(O)O.[Na+].[Na+]
InChIInChI=1S/C10H13N5O5.2Na.H5O10P3/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/t3-,5-,6-,9-;;;/m1.../s1
InChIKeyQYHKKDARKNSMCD-CYCLDIHTSA-L
XLogP-10.64
TPSA335.99 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500585.16
LogP ≤ 5-10.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate with MolForge

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Related Compounds

dilithium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphate
CID 169493921
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[oxido(phosphonatooxy)phosphoryl] phosphate;pentakis(tetrabutylazanium)
CID 175446723
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 135618677
[(2S,3S,4S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 135827904
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
CID 170845327
CID 170845327
disodium;[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 146673166

Frequently Asked Questions

What is the IUPAC name of disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate?
The IUPAC name of disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate (CID 160552839) is disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate.
What is the SMILES notation for disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate?
The canonical SMILES for disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.O=P([O-])([O-])OP(=O)(O)OP(=O)(O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate?
The InChIKey is QYHKKDARKNSMCD-CYCLDIHTSA-L. The full InChI is InChI=1S/C10H13N5O5.2Na.H5O10P3/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9;;;1-11(2,3)9-13(7,8)10-12(4,5)6/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19);;;(H,7,8)(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/t3-,5-,6-,9-;;;/m1.../s1.
What are the key properties of disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate?
disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate has a molecular weight of 585.16 g/mol, XLogP of -10.64, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;[hydroxy(phosphonooxy)phosphoryl] phosphate is sourced from PubChem (CID 160552839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).