[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate

C29H54N3O8P — CID 13491662

IUPAC[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H54N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-38-41(36,37)39-23-24-26(33)27(34)28(40-24)32-21-20-25(30)31-29(32)35/h20-21,24,26-28,33-34H,2-19,22-23H2,1H3,(H,36,37)(H2,30,31,35)/t24-,26-,27+,28-/m1/s1
InChIKeyMTHPMKSUSQKQBS-AOGFTHLWSA-N
MW603.74 g/mol
LogP5.62
Rot. Bonds24

About [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate

[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate (PubChem CID 13491662) has the molecular formula C29H54N3O8P and a molecular weight of 603.74 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
PubChem CID13491662
Molecular FormulaC29H54N3O8P
Molecular Weight603.74 g/mol
Exact Mass603.36
IUPAC Name[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C29H54N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-38-41(36,37)39-23-24-26(33)27(34)28(40-24)32-21-20-25(30)31-29(32)35/h20-21,24,26-28,33-34H,2-19,22-23H2,1H3,(H,36,37)(H2,30,31,35)/t24-,26-,27+,28-/m1/s1
InChIKeyMTHPMKSUSQKQBS-AOGFTHLWSA-N
XLogP5.62
TPSA166.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491
sodium [(2R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl octadecyl phosphate
CID 170925952
4-[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxybutanoic acid
CID 13255596
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(icosoxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 22792056
sodium [[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hexadecylphosphinate
CID 90661356
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125336026
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 21115981
[(2R,3R,5R)-5-(4-(15N)azanyl-2-oxo(2,4,5,6-13C4,1,3-15N2)pyrimidin-1-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 169494410
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-dibutylbutan-1-amine
CID 86757612
2-[[[(2S,3R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 24867447

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate (CID 13491662) is [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate?
The InChIKey is MTHPMKSUSQKQBS-AOGFTHLWSA-N. The full InChI is InChI=1S/C29H54N3O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-38-41(36,37)39-23-24-26(33)27(34)28(40-24)32-21-20-25(30)31-29(32)35/h20-21,24,26-28,33-34H,2-19,22-23H2,1H3,(H,36,37)(H2,30,31,35)/t24-,26-,27+,28-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate?
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate has a molecular weight of 603.74 g/mol, XLogP of 5.62, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate is sourced from PubChem (CID 13491662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).