2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate

C14H22N5O15P3 — CID 87347038

IUPAC2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
SMILESCC(=O)OCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N5O15P3/c1-7(20)29-2-3-30-35(23,24)33-37(27,28)34-36(25,26)31-4-8-10(21)11(22)14(32-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKeySTFYNQKDYLNXJJ-IDTAVKCVSA-N
MW593.27 g/mol
LogP-1.04
Rot. Bonds12

About 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate

2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate (PubChem CID 87347038) has the molecular formula C14H22N5O15P3 and a molecular weight of 593.27 g/mol. Its IUPAC name is 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate.

Molecular Properties

Compound Name2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
PubChem CID87347038
Molecular FormulaC14H22N5O15P3
Molecular Weight593.27 g/mol
Exact Mass593.03
IUPAC Name2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
SMILESCC(=O)OCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N5O15P3/c1-7(20)29-2-3-30-35(23,24)33-37(27,28)34-36(25,26)31-4-8-10(21)11(22)14(32-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKeySTFYNQKDYLNXJJ-IDTAVKCVSA-N
XLogP-1.04
TPSA294.43 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.27
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate with MolForge

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Related Compounds

CID 172640163
CID 172640163
[[(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
[[(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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate;azane
CID 71681298
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[[(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
CID 11593413
CID 11593413
ATP (magnesium)
CID 171714189

Frequently Asked Questions

What is the IUPAC name of 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate?
The IUPAC name of 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate (CID 87347038) is 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate.
What is the SMILES notation for 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate?
The canonical SMILES for 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate is CC(=O)OCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate?
The InChIKey is STFYNQKDYLNXJJ-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H22N5O15P3/c1-7(20)29-2-3-30-35(23,24)33-37(27,28)34-36(25,26)31-4-8-10(21)11(22)14(32-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-6,8,10-11,14,21-22H,2-4H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H2,15,16,17)/t8-,10-,11-,14-/m1/s1.
What are the key properties of 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate?
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate has a molecular weight of 593.27 g/mol, XLogP of -1.04, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate is sourced from PubChem (CID 87347038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).