[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate

C18H32N5O13P3 — CID 87347794

IUPAC[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate
SMILESCCCCCC(CC)OP(=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/C18H32N5O13P3/c1-3-5-6-7-11(4-2)34-38(28,29)36-39(30,31)35-37(26,27)32-8-12-14(24)15(25)18(33-12)23-10-22-13-16(19)20-9-21-17(13)23/h9-12,14-15,18,24-25H,3-8H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H2,19,20,21)/t11?,12-,14-,15-,18-/m1/s1
InChIKeyPBYKYMWLELIIKY-JJPFLPBXSA-N
MW619.40 g/mol
LogP1.75
Rot. Bonds15

About [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate (PubChem CID 87347794) has the molecular formula C18H32N5O13P3 and a molecular weight of 619.40 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate
PubChem CID87347794
Molecular FormulaC18H32N5O13P3
Molecular Weight619.40 g/mol
Exact Mass619.12
IUPAC Name[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate
SMILESCCCCCC(CC)OP(=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/C18H32N5O13P3/c1-3-5-6-7-11(4-2)34-38(28,29)36-39(30,31)35-37(26,27)32-8-12-14(24)15(25)18(33-12)23-10-22-13-16(19)20-9-21-17(13)23/h9-12,14-15,18,24-25H,3-8H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H2,19,20,21)/t11?,12-,14-,15-,18-/m1/s1
InChIKeyPBYKYMWLELIIKY-JJPFLPBXSA-N
XLogP1.75
TPSA268.13 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.40
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
CID 172640163
CID 172640163
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 15586486
[[(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
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
ATP (magnesium)
CID 171714189
CID 11593413
CID 11593413
[[(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
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300

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] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate (CID 87347794) is [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate is CCCCCC(CC)OP(=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 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate?
The InChIKey is PBYKYMWLELIIKY-JJPFLPBXSA-N. The full InChI is InChI=1S/C18H32N5O13P3/c1-3-5-6-7-11(4-2)34-38(28,29)36-39(30,31)35-37(26,27)32-8-12-14(24)15(25)18(33-12)23-10-22-13-16(19)20-9-21-17(13)23/h9-12,14-15,18,24-25H,3-8H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)(H2,19,20,21)/t11?,12-,14-,15-,18-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate?
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate has a molecular weight of 619.40 g/mol, XLogP of 1.75, 15 rotatable bonds, 6 hydrogen bond donors, and 15 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] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate is sourced from PubChem (CID 87347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).