12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid

C21H31F2N3O7 — CID 11525773

IUPAC12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCCCCC(=O)O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C21H31F2N3O7/c22-21(23)18(30)14(33-19(21)26-12-11-15(24)25-20(26)31)13-32-17(29)10-8-6-4-2-1-3-5-7-9-16(27)28/h11-12,14,18-19,30H,1-10,13H2,(H,27,28)(H2,24,25,31)/t14-,18-,19-/m1/s1
InChIKeyRGIHPMIIWJDGPO-NIKGAXFTSA-N
MW475.49 g/mol
LogP2.25
Rot. Bonds14

About 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid

12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid (PubChem CID 11525773) has the molecular formula C21H31F2N3O7 and a molecular weight of 475.49 g/mol. Its IUPAC name is 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
PubChem CID11525773
Molecular FormulaC21H31F2N3O7
Molecular Weight475.49 g/mol
Exact Mass475.21
IUPAC Name12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid
SMILESNc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCCCCC(=O)O)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C21H31F2N3O7/c22-21(23)18(30)14(33-19(21)26-12-11-15(24)25-20(26)31)13-32-17(29)10-8-6-4-2-1-3-5-7-9-16(27)28/h11-12,14,18-19,30H,1-10,13H2,(H,27,28)(H2,24,25,31)/t14-,18-,19-/m1/s1
InChIKeyRGIHPMIIWJDGPO-NIKGAXFTSA-N
XLogP2.25
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.49
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid with MolForge

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Related Compounds

5-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 174025305
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (E)-heptadec-8-enoate
CID 71465247
4-[[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-4-hydroxybutanoic acid
CID 70392421
4-amino-1-[3,3-difluoro-4-hydroxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10019846
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 90213479
5-[[(2S,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(prop-2-enoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 142893360
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(prop-1-enoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 167685078
[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate;[5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl (5E,8E,11E,14E,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 157149406
4-amino-1-[(2R,4R,5S)-5-(chloromethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 58364591

Frequently Asked Questions

What is the IUPAC name of 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid?
The IUPAC name of 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid (CID 11525773) is 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid.
What is the SMILES notation for 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid?
The canonical SMILES for 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid is Nc1ccn([C@@H]2O[C@H](COC(=O)CCCCCCCCCCC(=O)O)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid?
The InChIKey is RGIHPMIIWJDGPO-NIKGAXFTSA-N. The full InChI is InChI=1S/C21H31F2N3O7/c22-21(23)18(30)14(33-19(21)26-12-11-15(24)25-20(26)31)13-32-17(29)10-8-6-4-2-1-3-5-7-9-16(27)28/h11-12,14,18-19,30H,1-10,13H2,(H,27,28)(H2,24,25,31)/t14-,18-,19-/m1/s1.
What are the key properties of 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid?
12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid has a molecular weight of 475.49 g/mol, XLogP of 2.25, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy]-12-oxododecanoic acid is sourced from PubChem (CID 11525773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).