disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate

C11H15N4Na2O8P — CID 138394062

IUPACdisodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
SMILESO.O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C11H15N4O7P.2Na.H2O/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18;;;/h3-6,8-9,16-17H,1-2H2,(H,12,13,18)(H2,19,20,21);;;1H2/q;2*+1;/p-2/t5-,6-,8-,9+;;;/m1.../s1
InChIKeyBTZDHLKAXIQORZ-JIGPGMAPSA-L
MW408.22 g/mol
LogP-9.57
Rot. Bonds4

About disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate

disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate (PubChem CID 138394062) has the molecular formula C11H15N4Na2O8P and a molecular weight of 408.22 g/mol. Its IUPAC name is disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate.

Molecular Properties

Compound Namedisodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
PubChem CID138394062
Molecular FormulaC11H15N4Na2O8P
Molecular Weight408.22 g/mol
Exact Mass408.04
IUPAC Namedisodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
SMILESO.O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C11H15N4O7P.2Na.H2O/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18;;;/h3-6,8-9,16-17H,1-2H2,(H,12,13,18)(H2,19,20,21);;;1H2/q;2*+1;/p-2/t5-,6-,8-,9+;;;/m1.../s1
InChIKeyBTZDHLKAXIQORZ-JIGPGMAPSA-L
XLogP-9.57
TPSA207.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 5-9.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

9-(2,3,4-trihydroxycyclopentyl)-1H-purin-6-one;hydrate
CID 139665696
cobalt(3+);bis([3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate);tetrahydrate
CID 135534751
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(3S)-4-(6-oxo-1H-purin-9-yl)pyrrolidin-3-yl]oxymethylphosphonic acid
CID 137241002
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
9-[(1R,2R)-2-hydroxycyclohexyl]-1H-purin-6-one
CID 135431287
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl] [[[[(2S,3R,4S,5S)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 135965802
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(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

Frequently Asked Questions

What is the IUPAC name of disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate?
The IUPAC name of disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate (CID 138394062) is disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate.
What is the SMILES notation for disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate?
The canonical SMILES for disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate is O.O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate?
The InChIKey is BTZDHLKAXIQORZ-JIGPGMAPSA-L. The full InChI is InChI=1S/C11H15N4O7P.2Na.H2O/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18;;;/h3-6,8-9,16-17H,1-2H2,(H,12,13,18)(H2,19,20,21);;;1H2/q;2*+1;/p-2/t5-,6-,8-,9+;;;/m1.../s1.
What are the key properties of disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate?
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate has a molecular weight of 408.22 g/mol, XLogP of -9.57, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate is sourced from PubChem (CID 138394062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).