[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H16N5O12P3 — CID 11272129

IUPAC[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[2H][13CH]1[13C@H]([15n]2[13cH][15n][13c]3[13c]([15NH2])[15n][13cH][15n][13c]32)O[13C@H]([13CH2]OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[13C@H]1O
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/i1+1D,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1/t1?,5-,6+,7+
InChIKeySUYVUBYJARFZHO-QMELFLOLSA-N
MW507.08 g/mol
LogP-0.60
Rot. Bonds8

About [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 11272129) has the molecular formula C10H16N5O12P3 and a molecular weight of 507.08 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID11272129
Molecular FormulaC10H16N5O12P3
Molecular Weight507.08 g/mol
Exact Mass507.03
IUPAC Name[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[2H][13CH]1[13C@H]([15n]2[13cH][15n][13c]3[13c]([15NH2])[15n][13cH][15n][13c]32)O[13C@H]([13CH2]OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[13C@H]1O
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/i1+1D,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1/t1?,5-,6+,7+
InChIKeySUYVUBYJARFZHO-QMELFLOLSA-N
XLogP-0.60
TPSA258.90 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.08
LogP ≤ 5-0.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
CID 10206456
CID 10206456
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 52944171
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353
[6-aminohexoxy(hydroxy)phosphoryl] [[[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 89021782

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 11272129) is [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [2H][13CH]1[13C@H]([15n]2[13cH][15n][13c]3[13c]([15NH2])[15n][13cH][15n][13c]32)O[13C@H]([13CH2]OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[13C@H]1O.
What is the InChIKey of [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is SUYVUBYJARFZHO-QMELFLOLSA-N. The full InChI is InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/i1+1D,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1/t1?,5-,6+,7+.
What are the key properties of [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 507.08 g/mol, XLogP of -0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(6-(15N)azanylpurin-9-yl)-4-deuterio-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 11272129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).