(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid

C11H15N3O7 — CID 11301064

IUPAC(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
SMILESN[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H15N3O7/c12-7(10(18)19)5-3-4(15)8(17)9(21-5)14-2-1-6(16)13-11(14)20/h1-2,4-5,7-9,15,17H,3,12H2,(H,18,19)(H,13,16,20)/t4-,5+,7+,8-,9-/m1/s1
InChIKeyZZIXNXMWDUEOAT-YQMRSAKASA-N
MW301.26 g/mol
LogP-3.04
Rot. Bonds3

About (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid

(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid (PubChem CID 11301064) has the molecular formula C11H15N3O7 and a molecular weight of 301.26 g/mol. Its IUPAC name is (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
PubChem CID11301064
Molecular FormulaC11H15N3O7
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
SMILESN[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H15N3O7/c12-7(10(18)19)5-3-4(15)8(17)9(21-5)14-2-1-6(16)13-11(14)20/h1-2,4-5,7-9,15,17H,3,12H2,(H,18,19)(H,13,16,20)/t4-,5+,7+,8-,9-/m1/s1
InChIKeyZZIXNXMWDUEOAT-YQMRSAKASA-N
XLogP-3.04
TPSA167.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-3.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;hydrofluoride
CID 159318740
CID 70523066
CID 70523066
(2S,3S,4S,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-3,4,5-trihydroxyoxane-2-carboxamide
CID 131877386
1-[(3aR,5R,6R,6aR)-3,6-dihydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-5-yl]pyrimidine-2,4-dione
CID 102450103
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;dioxovanadium
CID 87329408
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
1-[5-(dihydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 145078336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid?
The IUPAC name of (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid (CID 11301064) is (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid is N[C@H](C(=O)O)[C@@H]1C[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid?
The InChIKey is ZZIXNXMWDUEOAT-YQMRSAKASA-N. The full InChI is InChI=1S/C11H15N3O7/c12-7(10(18)19)5-3-4(15)8(17)9(21-5)14-2-1-6(16)13-11(14)20/h1-2,4-5,7-9,15,17H,3,12H2,(H,18,19)(H,13,16,20)/t4-,5+,7+,8-,9-/m1/s1.
What are the key properties of (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid?
(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid has a molecular weight of 301.26 g/mol, XLogP of -3.04, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 11301064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).