[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate

C15H21FN4O7 — CID 172580493

IUPAC[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
SMILESO=C(NCC1CCCN1)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21FN4O7/c16-15(7-26-14(25)18-6-8-2-1-4-17-8)11(23)10(22)12(27-15)20-5-3-9(21)19-13(20)24/h3,5,8,10-12,17,22-23H,1-2,4,6-7H2,(H,18,25)(H,19,21,24)/t8?,10-,11+,12-,15-/m1/s1
InChIKeyWKIWVDFVUWIXMI-ZROQHYLJSA-N
MW388.35 g/mol
LogP-2.07
Rot. Bonds5

About [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate

[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate (PubChem CID 172580493) has the molecular formula C15H21FN4O7 and a molecular weight of 388.35 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
PubChem CID172580493
Molecular FormulaC15H21FN4O7
Molecular Weight388.35 g/mol
Exact Mass388.14
IUPAC Name[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate
SMILESO=C(NCC1CCCN1)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H21FN4O7/c16-15(7-26-14(25)18-6-8-2-1-4-17-8)11(23)10(22)12(27-15)20-5-3-9(21)19-13(20)24/h3,5,8,10-12,17,22-23H,1-2,4,6-7H2,(H,18,25)(H,19,21,24)/t8?,10-,11+,12-,15-/m1/s1
InChIKeyWKIWVDFVUWIXMI-ZROQHYLJSA-N
XLogP-2.07
TPSA154.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4S,5S)-5-fluoro-3,4-dihydroxy-5-[(2-oxo-3,4-dihydro-1,3,2λ5-benzoxazaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 172580596
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 510970
1-[(3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118233305
[(2S,3S,4S,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 137381150
cyclohexyl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3-hydroxy-4-(1-hydroxyethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123876299
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl 4-(trifluoromethyl)benzoate
CID 172580611
1-[(2S,5S)-5-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118981429
1-[(3R,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 100972797
[5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 123417539
1-[(2R,4S)-4-hydroxy-3-methoxy-5-[(propan-2-ylamino)methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 177291545
propan-2-yl 2-[[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 123508304
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluorooxolan-2-yl]methyl oxane-4-carboxylate
CID 172580921

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate?
The IUPAC name of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate (CID 172580493) is [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate is O=C(NCC1CCCN1)OC[C@@]1(F)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate?
The InChIKey is WKIWVDFVUWIXMI-ZROQHYLJSA-N. The full InChI is InChI=1S/C15H21FN4O7/c16-15(7-26-14(25)18-6-8-2-1-4-17-8)11(23)10(22)12(27-15)20-5-3-9(21)19-13(20)24/h3,5,8,10-12,17,22-23H,1-2,4,6-7H2,(H,18,25)(H,19,21,24)/t8?,10-,11+,12-,15-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate?
[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate has a molecular weight of 388.35 g/mol, XLogP of -2.07, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxyoxolan-2-yl]methyl N-(pyrrolidin-2-ylmethyl)carbamate is sourced from PubChem (CID 172580493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).