[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid

C22H30N10O11P2 — CID 58491118

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid
SMILESC[C@H]1C(n2cnc3c(N)ncnc32)O[C@H](CCP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C22H30N10O11P2/c1-9-14(33)10(41-21(9)31-7-29-12-17(23)25-5-27-19(12)31)2-3-44(36,37)43-45(38,39)40-4-11-15(34)16(35)22(42-11)32-8-30-13-18(24)26-6-28-20(13)32/h5-11,14-16,21-22,33-35H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,14+,15-,16-,21?,22-/m1/s1
InChIKeyRECMBZVMYAZMKL-ZFPVBCBLSA-N
MW672.49 g/mol
LogP-0.95
Rot. Bonds10

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid (PubChem CID 58491118) has the molecular formula C22H30N10O11P2 and a molecular weight of 672.49 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid
PubChem CID58491118
Molecular FormulaC22H30N10O11P2
Molecular Weight672.49 g/mol
Exact Mass672.16
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid
SMILESC[C@H]1C(n2cnc3c(N)ncnc32)O[C@H](CCP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C22H30N10O11P2/c1-9-14(33)10(41-21(9)31-7-29-12-17(23)25-5-27-19(12)31)2-3-44(36,37)43-45(38,39)40-4-11-15(34)16(35)22(42-11)32-8-30-13-18(24)26-6-28-20(13)32/h5-11,14-16,21-22,33-35H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,14+,15-,16-,21?,22-/m1/s1
InChIKeyRECMBZVMYAZMKL-ZFPVBCBLSA-N
XLogP-0.95
TPSA311.45 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.49
LogP ≤ 5-0.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid with MolForge

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Related Compounds

CID 172640163
CID 172640163
[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
CID 156580559
[[(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,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
ADP monopotassium
CID 86670883
[[(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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-(2-azidoethyl)phosphinic acid
CID 158584117
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid (CID 58491118) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid is C[C@H]1C(n2cnc3c(N)ncnc32)O[C@H](CCP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid?
The InChIKey is RECMBZVMYAZMKL-ZFPVBCBLSA-N. The full InChI is InChI=1S/C22H30N10O11P2/c1-9-14(33)10(41-21(9)31-7-29-12-17(23)25-5-27-19(12)31)2-3-44(36,37)43-45(38,39)40-4-11-15(34)16(35)22(42-11)32-8-30-13-18(24)26-6-28-20(13)32/h5-11,14-16,21-22,33-35H,2-4H2,1H3,(H,36,37)(H,38,39)(H2,23,25,27)(H2,24,26,28)/t9-,10-,11-,14+,15-,16-,21?,22-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid has a molecular weight of 672.49 g/mol, XLogP of -0.95, 10 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]ethyl]phosphinic acid is sourced from PubChem (CID 58491118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).