disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate

C11H14N5Na2O7P — CID 175699079

IUPACdisodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C11H16N5O7P.2Na/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1
InChIKeySBBZBPROPYBWDM-LYYWGVPGSA-L
MW405.22 g/mol
LogP-8.94
Rot. Bonds4

About disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate

disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate (PubChem CID 175699079) has the molecular formula C11H14N5Na2O7P and a molecular weight of 405.22 g/mol. Its IUPAC name is disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
PubChem CID175699079
Molecular FormulaC11H14N5Na2O7P
Molecular Weight405.22 g/mol
Exact Mass405.04
IUPAC Namedisodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
SMILESC[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+]
InChIInChI=1S/C11H16N5O7P.2Na/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1
InChIKeySBBZBPROPYBWDM-LYYWGVPGSA-L
XLogP-8.94
TPSA191.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.22
LogP ≤ 5-8.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87114245
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 67536616
(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 58142645
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-4-methoxy-5-methyloxolan-3-ol
CID 139639688
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-phosphonooxolan-2-yl]methyl phosphate
CID 21124738
pentasodium;bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 154573790
[5-(6-aminopurin-9-yl)-2-[[[[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-5-methyloxolan-3-yl] phosphate
CID 20789489
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 123131546

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate (CID 175699079) is disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate is C[C@@]1(n2cnc3c(N)ncnc32)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate?
The InChIKey is SBBZBPROPYBWDM-LYYWGVPGSA-L. The full InChI is InChI=1S/C11H16N5O7P.2Na/c1-11(16-4-15-6-9(12)13-3-14-10(6)16)8(18)7(17)5(23-11)2-22-24(19,20)21;;/h3-5,7-8,17-18H,2H2,1H3,(H2,12,13,14)(H2,19,20,21);;/q;2*+1/p-2/t5-,7-,8-,11-;;/m1../s1.
What are the key properties of disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate has a molecular weight of 405.22 g/mol, XLogP of -8.94, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate is sourced from PubChem (CID 175699079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).