[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C15H26N3O8P — CID 57357378

IUPAC[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C15H26N3O8P/c1-2-3-4-5-6-9-7-18(15(21)17-13(9)16)14-12(20)11(19)10(26-14)8-25-27(22,23)24/h7,10-12,14,19-20H,2-6,8H2,1H3,(H2,16,17,21)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1
InChIKeyMHNVEDPJGPYYMC-GFQSEFKGSA-N
MW407.36 g/mol
LogP-0.32
Rot. Bonds9

About [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 57357378) has the molecular formula C15H26N3O8P and a molecular weight of 407.36 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID57357378
Molecular FormulaC15H26N3O8P
Molecular Weight407.36 g/mol
Exact Mass407.15
IUPAC Name[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESCCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N
InChIInChI=1S/C15H26N3O8P/c1-2-3-4-5-6-9-7-18(15(21)17-13(9)16)14-12(20)11(19)10(26-14)8-25-27(22,23)24/h7,10-12,14,19-20H,2-6,8H2,1H3,(H2,16,17,21)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1
InChIKeyMHNVEDPJGPYYMC-GFQSEFKGSA-N
XLogP-0.32
TPSA177.36 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen 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

[(2R,3S,4R)-5-(4-amino-5-ethyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875350
[(2R,3S,4R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;azane
CID 131845132
[5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 21322743
[5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 14583668
[(2R,3S,4R,5R)-5-(4-amino-5-ethynyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 18397426
[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 89396858
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-pentyltriazol-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 71482634
[(4S)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 171699509
[(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
[[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89396771
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(nonadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 149150003
D-Cytidine 5'-monophosphate disodium salt
CID 66820829

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 57357378) is [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is CCCCCCc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is MHNVEDPJGPYYMC-GFQSEFKGSA-N. The full InChI is InChI=1S/C15H26N3O8P/c1-2-3-4-5-6-9-7-18(15(21)17-13(9)16)14-12(20)11(19)10(26-14)8-25-27(22,23)24/h7,10-12,14,19-20H,2-6,8H2,1H3,(H2,16,17,21)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 407.36 g/mol, XLogP of -0.32, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-amino-5-hexyl-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 57357378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).