12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate

C33H47N3O11 — CID 46898757

IUPAC12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate
SMILESO=C(CCCC(=O)OCCCCCCCCCCCCOC(=O)c1ccccc1O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C33H47N3O11/c37-22-25-29(41)30(42)31(47-25)36-19-18-26(35-33(36)44)34-27(39)16-13-17-28(40)45-20-11-7-5-3-1-2-4-6-8-12-21-46-32(43)23-14-9-10-15-24(23)38/h9-10,14-15,18-19,25,29-31,37-38,41-42H,1-8,11-13,16-17,20-22H2,(H,34,35,39,44)/t25-,29-,30+,31-/m1/s1
InChIKeyZSKSKGXHMSHYHX-QIKYYPRYSA-N
MW661.75 g/mol
LogP2.97
Rot. Bonds21

About 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate

12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate (PubChem CID 46898757) has the molecular formula C33H47N3O11 and a molecular weight of 661.75 g/mol. Its IUPAC name is 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate.

Molecular Properties

Compound Name12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate
PubChem CID46898757
Molecular FormulaC33H47N3O11
Molecular Weight661.75 g/mol
Exact Mass661.32
IUPAC Name12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate
SMILESO=C(CCCC(=O)OCCCCCCCCCCCCOC(=O)c1ccccc1O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1
InChIInChI=1S/C33H47N3O11/c37-22-25-29(41)30(42)31(47-25)36-19-18-26(35-33(36)44)34-27(39)16-13-17-28(40)45-20-11-7-5-3-1-2-4-6-8-12-21-46-32(43)23-14-9-10-15-24(23)38/h9-10,14-15,18-19,25,29-31,37-38,41-42H,1-8,11-13,16-17,20-22H2,(H,34,35,39,44)/t25-,29-,30+,31-/m1/s1
InChIKeyZSKSKGXHMSHYHX-QIKYYPRYSA-N
XLogP2.97
TPSA206.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate 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

N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-hydroxybenzamide
CID 53389701
ethyl 4-[[1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 91476096
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
N-[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octanamide
CID 46832253
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hexanamide
CID 101114239
N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]decanamide
CID 132572697
N-[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]nonadecanamide
CID 12851376
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
N-[2-oxo-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxy(113C)methyl)(2,3,4,5,6-13C5)oxan-2-yl](613C,1,3-15N2)pyrimidin-4-yl](15N)benzamide
CID 10271516
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[[1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-6-oxohexanoate
CID 10625597
2-amino-5-[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoic acid
CID 76806607
(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
CID 13064697

Frequently Asked Questions

What is the IUPAC name of 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate?
The IUPAC name of 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate (CID 46898757) is 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate.
What is the SMILES notation for 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate?
The canonical SMILES for 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate is O=C(CCCC(=O)OCCCCCCCCCCCCOC(=O)c1ccccc1O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1.
What is the InChIKey of 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate?
The InChIKey is ZSKSKGXHMSHYHX-QIKYYPRYSA-N. The full InChI is InChI=1S/C33H47N3O11/c37-22-25-29(41)30(42)31(47-25)36-19-18-26(35-33(36)44)34-27(39)16-13-17-28(40)45-20-11-7-5-3-1-2-4-6-8-12-21-46-32(43)23-14-9-10-15-24(23)38/h9-10,14-15,18-19,25,29-31,37-38,41-42H,1-8,11-13,16-17,20-22H2,(H,34,35,39,44)/t25-,29-,30+,31-/m1/s1.
What are the key properties of 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate?
12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate has a molecular weight of 661.75 g/mol, XLogP of 2.97, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-5-oxopentanoyl]oxydodecyl 2-hydroxybenzoate is sourced from PubChem (CID 46898757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).