[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate

C18H29N3O7 — CID 121439287

IUPAC[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
SMILESCCCCCCCCC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C18H29N3O7/c1-2-3-4-5-6-7-8-14(23)28-20-13-9-10-21(18(26)19-13)17-16(25)15(24)12(11-22)27-17/h9-10,12,15-17,22,24-25H,2-8,11H2,1H3,(H,19,20,26)
InChIKeyCAIBSWAHCOWADJ-UHFFFAOYSA-N
MW399.44 g/mol
LogP0.48
Rot. Bonds11

About [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate

[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate (PubChem CID 121439287) has the molecular formula C18H29N3O7 and a molecular weight of 399.44 g/mol. Its IUPAC name is [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate.

Molecular Properties

Compound Name[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
PubChem CID121439287
Molecular FormulaC18H29N3O7
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate
SMILESCCCCCCCCC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C18H29N3O7/c1-2-3-4-5-6-7-8-14(23)28-20-13-9-10-21(18(26)19-13)17-16(25)15(24)12(11-22)27-17/h9-10,12,15-17,22,24-25H,2-8,11H2,1H3,(H,19,20,26)
InChIKeyCAIBSWAHCOWADJ-UHFFFAOYSA-N
XLogP0.48
TPSA143.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] dodecanoate
CID 171378308
[[1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-octadecylcarbamate
CID 163770217
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] N-heptylcarbamate
CID 137432663
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
N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]pentanamide
CID 12773994
(E)-N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]octadec-9-enamide
CID 13064697
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(dodecylamino)pyrimidin-2-one
CID 10454309
pentadecyl N-[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 13090295
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] 2-ethyl-2-propan-2-yloxybutanoate
CID 176614552

Frequently Asked Questions

What is the IUPAC name of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate?
The IUPAC name of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate (CID 121439287) is [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate.
What is the SMILES notation for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate?
The canonical SMILES for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate is CCCCCCCCC(=O)ONc1ccn(C2OC(CO)C(O)C2O)c(=O)n1.
What is the InChIKey of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate?
The InChIKey is CAIBSWAHCOWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O7/c1-2-3-4-5-6-7-8-14(23)28-20-13-9-10-21(18(26)19-13)17-16(25)15(24)12(11-22)27-17/h9-10,12,15-17,22,24-25H,2-8,11H2,1H3,(H,19,20,26).
What are the key properties of [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate?
[[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate has a molecular weight of 399.44 g/mol, XLogP of 0.48, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino] nonanoate is sourced from PubChem (CID 121439287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).