4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one

C27H47N3O5 — CID 69489086

IUPAC4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
SMILESCCCCCCCCC=CCCCCCCCC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25(33)24(32)22(21-31)35-27)30-20-18-23(28)29-26(30)34/h9-10,18,20,22,24-25,31-33H,2-8,11-17,19,21H2,1H3,(H2,28,29,34)/t22-,24-,25-,27-/m1/s1
InChIKeyOZLRGZLBPJEOKD-LYPBTDJXSA-N
MW493.69 g/mol
LogP4.02
Rot. Bonds18

About 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one (PubChem CID 69489086) has the molecular formula C27H47N3O5 and a molecular weight of 493.69 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
PubChem CID69489086
Molecular FormulaC27H47N3O5
Molecular Weight493.69 g/mol
Exact Mass493.35
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one
SMILESCCCCCCCCC=CCCCCCCCC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25(33)24(32)22(21-31)35-27)30-20-18-23(28)29-26(30)34/h9-10,18,20,22,24-25,31-33H,2-8,11-17,19,21H2,1H3,(H2,28,29,34)/t22-,24-,25-,27-/m1/s1
InChIKeyOZLRGZLBPJEOKD-LYPBTDJXSA-N
XLogP4.02
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one (CID 69489086) is 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one is CCCCCCCCC=CCCCCCCCC[C@@]1(n2ccc(N)nc2=O)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is OZLRGZLBPJEOKD-LYPBTDJXSA-N. The full InChI is InChI=1S/C27H47N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(25(33)24(32)22(21-31)35-27)30-20-18-23(28)29-26(30)34/h9-10,18,20,22,24-25,31-33H,2-8,11-17,19,21H2,1H3,(H2,28,29,34)/t22-,24-,25-,27-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 493.69 g/mol, XLogP of 4.02, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-octadec-9-enyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 69489086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).