[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C26H46N5O7P — CID 174467446

IUPAC[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H46N5O7P/c1-5-9-11-18(7-3)13-30(14-19(8-4)12-10-6-2)24-21-25(28-16-27-24)31(17-29-21)26-23(33)22(32)20(38-26)15-37-39(34,35)36/h16-20,22-23,26,32-33H,5-15H2,1-4H3,(H2,34,35,36)/t18?,19?,20-,22-,23-,26-/m1/s1
InChIKeyUESUZGKQSFRPNI-IIJVVFPFSA-N
MW571.66 g/mol
LogP3.79
Rot. Bonds17

About [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 174467446) has the molecular formula C26H46N5O7P and a molecular weight of 571.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID174467446
Molecular FormulaC26H46N5O7P
Molecular Weight571.66 g/mol
Exact Mass571.31
IUPAC Name[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C26H46N5O7P/c1-5-9-11-18(7-3)13-30(14-19(8-4)12-10-6-2)24-21-25(28-16-27-24)31(17-29-21)26-23(33)22(32)20(38-26)15-37-39(34,35)36/h16-20,22-23,26,32-33H,5-15H2,1-4H3,(H2,34,35,36)/t18?,19?,20-,22-,23-,26-/m1/s1
InChIKeyUESUZGKQSFRPNI-IIJVVFPFSA-N
XLogP3.79
TPSA163.29 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[dibromo-[[[(2S,3R,4S,5S)-5-[6-(diethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphonic acid
CID 169433729
CID 131877550
CID 131877550
[(2R,3S,4R,5S)-5-[6-(2-aminopentanoylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71380415
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-butylphosphinic acid
CID 18657710
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[[(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
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867
CID 87536739
CID 87536739
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1-propylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 11111915
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44755125

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 174467446) is [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCCC(CC)CN(CC(CC)CCCC)c1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is UESUZGKQSFRPNI-IIJVVFPFSA-N. The full InChI is InChI=1S/C26H46N5O7P/c1-5-9-11-18(7-3)13-30(14-19(8-4)12-10-6-2)24-21-25(28-16-27-24)31(17-29-21)26-23(33)22(32)20(38-26)15-37-39(34,35)36/h16-20,22-23,26,32-33H,5-15H2,1-4H3,(H2,34,35,36)/t18?,19?,20-,22-,23-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 571.66 g/mol, XLogP of 3.79, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-[bis(2-ethylhexyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 174467446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).