(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid

C16H18N4O8 — CID 165408755

IUPAC(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)CC(COC(=O)[C@H](N)CCC(=O)O)=C(O)C1O
InChIInChI=1S/C16H18N4O8/c17-7-16(20-4-3-10(21)19-15(20)27)5-8(12(24)13(16)25)6-28-14(26)9(18)1-2-11(22)23/h3-4,9,13,24-25H,1-2,5-6,18H2,(H,22,23)(H,19,21,27)/t9-,13?,16+/m1/s1
InChIKeyGHXQHKPSXBQDNR-AKTJXFOFSA-N
MW394.34 g/mol
LogP-1.93
Rot. Bonds7

About (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid

(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid (PubChem CID 165408755) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid
PubChem CID165408755
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)CC(COC(=O)[C@H](N)CCC(=O)O)=C(O)C1O
InChIInChI=1S/C16H18N4O8/c17-7-16(20-4-3-10(21)19-15(20)27)5-8(12(24)13(16)25)6-28-14(26)9(18)1-2-11(22)23/h3-4,9,13,24-25H,1-2,5-6,18H2,(H,22,23)(H,19,21,27)/t9-,13?,16+/m1/s1
InChIKeyGHXQHKPSXBQDNR-AKTJXFOFSA-N
XLogP-1.93
TPSA208.73 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-5-hydroxy-2-(2-methylpropanoyloxymethyl)cyclopenten-1-yl] (2S)-2-amino-3-methylbutanoate
CID 165408652
[(4S)-4-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-2,3-dihydroxycyclopenten-1-yl]methyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 165408618
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
[(2R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2,3-dihydrothiophen-5-yl]methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 165408916
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
2-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 53462120
[(2R,3S,5R)-3-benzoyloxy-5-cyano-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl benzoate
CID 171481033
(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyl-5-propan-2-yloxolane-2-carbonitrile
CID 70907690
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 10568534
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673

Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid (CID 165408755) is (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid is N#C[C@@]1(n2ccc(=O)[nH]c2=O)CC(COC(=O)[C@H](N)CCC(=O)O)=C(O)C1O.
What is the InChIKey of (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid?
The InChIKey is GHXQHKPSXBQDNR-AKTJXFOFSA-N. The full InChI is InChI=1S/C16H18N4O8/c17-7-16(20-4-3-10(21)19-15(20)27)5-8(12(24)13(16)25)6-28-14(26)9(18)1-2-11(22)23/h3-4,9,13,24-25H,1-2,5-6,18H2,(H,22,23)(H,19,21,27)/t9-,13?,16+/m1/s1.
What are the key properties of (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid?
(4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid has a molecular weight of 394.34 g/mol, XLogP of -1.93, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-5-[[(4S)-4-cyano-4-(2,4-dioxopyrimidin-1-yl)-2,3-dihydroxycyclopenten-1-yl]methoxy]-5-oxopentanoic acid is sourced from PubChem (CID 165408755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).