[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate

C26H46N5O7P — CID 15586486

IUPAC[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23+,26-/m1/s1
InChIKeyXNBFNPXGEIQVBJ-JGOFVUBGSA-N
MW571.66 g/mol
LogP4.64
Rot. Bonds20

About [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate

[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate (PubChem CID 15586486) has the molecular formula C26H46N5O7P and a molecular weight of 571.66 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
PubChem CID15586486
Molecular FormulaC26H46N5O7P
Molecular Weight571.66 g/mol
Exact Mass571.31
IUPAC Name[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O
InChIInChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23+,26-/m1/s1
InChIKeyXNBFNPXGEIQVBJ-JGOFVUBGSA-N
XLogP4.64
TPSA175.07 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.66
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propyl hydrogen phosphate
CID 3323164
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(octoxymethyl)oxolane-3,4-diol
CID 123825290
CID 172640163
CID 172640163
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
CID 46864259
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;tetrabutylazanium
CID 11072014
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-pentoxyoxolan-2-yl]methyl phosphate
CID 23238641
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[[(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
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
ADP monopotassium
CID 86670883

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate (CID 15586486) is [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
The InChIKey is XNBFNPXGEIQVBJ-JGOFVUBGSA-N. The full InChI is InChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23+,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate?
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate has a molecular weight of 571.66 g/mol, XLogP of 4.64, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate is sourced from PubChem (CID 15586486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).