[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate

C27H51N4O8P — CID 71167907

IUPAC[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C27H51N4O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-18-16-19-37-40(34,35)38-21-24-23(32)20-25(39-24)31-22-29-26(28)30-27(31)33/h22-25,32H,2-21H2,1H3,(H,34,35)(H2,28,30,33)/t23-,24-,25-/m1/s1
InChIKeyQVZKOGVZVBIBMQ-UBFVSLLYSA-N
MW590.70 g/mol
LogP4.89
Rot. Bonds24

About [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate

[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate (PubChem CID 71167907) has the molecular formula C27H51N4O8P and a molecular weight of 590.70 g/mol. Its IUPAC name is [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
PubChem CID71167907
Molecular FormulaC27H51N4O8P
Molecular Weight590.70 g/mol
Exact Mass590.34
IUPAC Name[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C27H51N4O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-18-16-19-37-40(34,35)38-21-24-23(32)20-25(39-24)31-22-29-26(28)30-27(31)33/h22-25,32H,2-21H2,1H3,(H,34,35)(H2,28,30,33)/t23-,24-,25-/m1/s1
InChIKeyQVZKOGVZVBIBMQ-UBFVSLLYSA-N
XLogP4.89
TPSA168.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-1-[(2R,4S,5R)-5-[[cyclopentyl(diethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-1,3,5-triazin-2-one
CID 150129352
[6-[[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]oxan-2-yl]methyl hexanoate
CID 158916627
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-1,3,5-triazin-2-one
CID 76973346
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexyl hydrogen phosphate
CID 100930491
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate
CID 13491655
[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl icosyl hydrogen phosphate
CID 13491662
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] pentyl hydrogen phosphate
CID 175676040
[(2R,3S,5R)-5-(6-decyl-2-oxofuro[2,3-d]pyrimidin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10367528
[(2R,3S,5R)-5-(2-amino-6-propoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348508
[2-[[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropyl] hexadecanoate
CID 122183280
[(2R,3S,5R)-5-[5-(dodecoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 122193731
[6-aminohexoxy(hydroxy)phosphoryl] [[[[[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 123973353

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate?
The IUPAC name of [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate (CID 71167907) is [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc(N)nc2=O)C[C@H]1O.
What is the InChIKey of [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate?
The InChIKey is QVZKOGVZVBIBMQ-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H51N4O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-18-16-19-37-40(34,35)38-21-24-23(32)20-25(39-24)31-22-29-26(28)30-27(31)33/h22-25,32H,2-21H2,1H3,(H,34,35)(H2,28,30,33)/t23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate?
[(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate has a molecular weight of 590.70 g/mol, XLogP of 4.89, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-hydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 71167907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).