[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

C26H46N5O8P — CID 171421237

IUPAC[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C26H46N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(22(33)21(19(17-32)38-26)39-40(35,36)37)31-18-28-20-23(31)29-25(27)30-24(20)34/h18-19,21-22,32-33H,2-17H2,1H3,(H2,35,36,37)(H3,27,29,30,34)/t19-,21-,22-,26-/m1/s1
InChIKeyJPHMFZYOZRSBAH-RKCWLVDCSA-N
MW587.66 g/mol
LogP3.46
Rot. Bonds19

About [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 171421237) has the molecular formula C26H46N5O8P and a molecular weight of 587.66 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
PubChem CID171421237
Molecular FormulaC26H46N5O8P
Molecular Weight587.66 g/mol
Exact Mass587.31
IUPAC Name[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C26H46N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(22(33)21(19(17-32)38-26)39-40(35,36)37)31-18-28-20-23(31)29-25(27)30-24(20)34/h18-19,21-22,32-33H,2-17H2,1H3,(H2,35,36,37)(H3,27,29,30,34)/t19-,21-,22-,26-/m1/s1
InChIKeyJPHMFZYOZRSBAH-RKCWLVDCSA-N
XLogP3.46
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.66
LogP ≤ 53.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate with MolForge

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Related Compounds

2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175706701
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
(2-amino-6-oxo-1H-purin-9-yl) [(2S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] hydrogen phosphate
CID 174646959
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
CID 170845327
CID 170845327
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137229341
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-3,4-dihydroxyoxolan-2-yl]-aminooxymethyl] dihydrogen phosphate
CID 137146574
2-amino-9-[(2R,3S,4R,5R)-2-ethoxy-3,4-dihydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 142544203
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (CID 171421237) is [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is CCCCCCCCCCCCCCCC[C@@]1(n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is JPHMFZYOZRSBAH-RKCWLVDCSA-N. The full InChI is InChI=1S/C26H46N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26(22(33)21(19(17-32)38-26)39-40(35,36)37)31-18-28-20-23(31)29-25(27)30-24(20)34/h18-19,21-22,32-33H,2-17H2,1H3,(H2,35,36,37)(H3,27,29,30,34)/t19-,21-,22-,26-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 587.66 g/mol, XLogP of 3.46, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-5-hexadecyl-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 171421237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).