disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate

C10H15N5Na2O11P2 — CID 175757533

IUPACdisodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
SMILESO=P([O-])([O-])OP(=O)(O)O.[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21[2H].[Na+].[Na+]
InChIInChI=1S/C10H13N5O4.2Na.H4O7P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;1-8(2,3)7-9(4,5)6/h2-7,10-11,16-18H,1H2;;;(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/b11-8-;;;/t4-,5?,6-,7-,10-;;;/m1.../s1/i5D;;;
InChIKeyWPYGSSOYKVONQE-MPNHTSATSA-L
MW490.19 g/mol
LogP-10.51
Rot. Bonds4

About disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate

disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate (PubChem CID 175757533) has the molecular formula C10H15N5Na2O11P2 and a molecular weight of 490.19 g/mol. Its IUPAC name is disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate.

Molecular Properties

Compound Namedisodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
PubChem CID175757533
Molecular FormulaC10H15N5Na2O11P2
Molecular Weight490.19 g/mol
Exact Mass490.01
IUPAC Namedisodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate
SMILESO=P([O-])([O-])OP(=O)(O)O.[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21[2H].[Na+].[Na+]
InChIInChI=1S/C10H13N5O4.2Na.H4O7P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;1-8(2,3)7-9(4,5)6/h2-7,10-11,16-18H,1H2;;;(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/b11-8-;;;/t4-,5?,6-,7-,10-;;;/m1.../s1/i5D;;;
InChIKeyWPYGSSOYKVONQE-MPNHTSATSA-L
XLogP-10.51
TPSA264.04 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500490.19
LogP ≤ 5-10.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purine-6-thione
CID 72988405
disodium;[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 73179537
[(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
calcium [3,4-dihydroxy-5-(2-imino-6-oxo-5H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 171036373
CID 169408588
CID 169408588
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
[[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-5-yl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
CID 154108022
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-8-one
CID 162167240
2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one
CID 91668485
[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
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)pyrimidin-2-one;phosphono dihydrogen phosphate
CID 89396855

Frequently Asked Questions

What is the IUPAC name of disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate?
The IUPAC name of disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate (CID 175757533) is disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate.
What is the SMILES notation for disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate?
The canonical SMILES for disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate is O=P([O-])([O-])OP(=O)(O)O.[H]/N=C1\N=CN=C2N([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=NC21[2H].[Na+].[Na+].
What is the InChIKey of disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate?
The InChIKey is WPYGSSOYKVONQE-MPNHTSATSA-L. The full InChI is InChI=1S/C10H13N5O4.2Na.H4O7P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;1-8(2,3)7-9(4,5)6/h2-7,10-11,16-18H,1H2;;;(H2,1,2,3)(H2,4,5,6)/q;2*+1;/p-2/b11-8-;;;/t4-,5?,6-,7-,10-;;;/m1.../s1/i5D;;;.
What are the key properties of disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate?
disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate has a molecular weight of 490.19 g/mol, XLogP of -10.51, 4 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2R,3R,4S,5R)-2-(5-deuterio-6-iminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphono phosphate is sourced from PubChem (CID 175757533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).