(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid

C19H25N5O13 — CID 11478117

IUPAC(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
SMILESNC(=O)N[C@H]1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O[C@H](C(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)C[C@H](N)[C@H]1O
InChIInChI=1S/C19H25N5O13/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(23-18(21)32)10-12(35-13(11)16(30)31)9(27)14(36-10)24-2-1-6(25)22-19(24)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H3,21,23,32)(H,22,25,33)/t4-,5-,7-,8+,9+,10+,11+,12-,13-,14+,17-/m0/s1
InChIKeyYUNVTEKIIKMVDN-ZPVBZINCSA-N
MW531.43 g/mol
LogP-5.04
Rot. Bonds6

About (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid

(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid (PubChem CID 11478117) has the molecular formula C19H25N5O13 and a molecular weight of 531.43 g/mol. Its IUPAC name is (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
PubChem CID11478117
Molecular FormulaC19H25N5O13
Molecular Weight531.43 g/mol
Exact Mass531.14
IUPAC Name(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
SMILESNC(=O)N[C@H]1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O[C@H](C(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)C[C@H](N)[C@H]1O
InChIInChI=1S/C19H25N5O13/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(23-18(21)32)10-12(35-13(11)16(30)31)9(27)14(36-10)24-2-1-6(25)22-19(24)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H3,21,23,32)(H,22,25,33)/t4-,5-,7-,8+,9+,10+,11+,12-,13-,14+,17-/m0/s1
InChIKeyYUNVTEKIIKMVDN-ZPVBZINCSA-N
XLogP-5.04
TPSA287.98 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.43
LogP ≤ 5-5.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-(4-amino-6-carboxy-3-hydroxyoxan-2-yl)oxy-2-(4-amino-2-oxopyrimidin-1-yl)-7-(carbamoylamino)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid
CID 162869135
(2S,3S,4R,5R)-N-[2-[[(1S,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]amino]ethyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
CID 44579976
(2S)-2-amino-2-[(2S,4R,5R,6R)-6-(2,4-dioxopyrimidin-1-yl)-4,5-dihydroxyoxan-2-yl]acetic acid
CID 11301064
(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,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]pyrimidine-2,4-dione
CID 58940419
1-[(1R,3R,4R,5R)-4-hydroxy-2,6-dioxabicyclo[3.2.0]heptan-3-yl]pyrimidine-2,4-dione
CID 11806364
[(2S,3R,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl carbamate
CID 124680568
N-[(2S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]acetamide
CID 21158747
2-[5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methoxyoxolan-2-yl]-2-hydroxyacetamide
CID 144796916
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-N-(2,2,2-trifluoroethyl)oxolane-2-carboxamide
CID 51361654

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The IUPAC name of (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid (CID 11478117) is (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid.
What is the SMILES notation for (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The canonical SMILES for (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid is NC(=O)N[C@H]1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O[C@H](C(=O)O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)C[C@H](N)[C@H]1O.
What is the InChIKey of (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
The InChIKey is YUNVTEKIIKMVDN-ZPVBZINCSA-N. The full InChI is InChI=1S/C19H25N5O13/c20-4-3-5(15(28)29)34-17(8(4)26)37-11-7(23-18(21)32)10-12(35-13(11)16(30)31)9(27)14(36-10)24-2-1-6(25)22-19(24)33/h1-2,4-5,7-14,17,26-27H,3,20H2,(H,28,29)(H,30,31)(H3,21,23,32)(H,22,25,33)/t4-,5-,7-,8+,9+,10+,11+,12-,13-,14+,17-/m0/s1.
What are the key properties of (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid?
(2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid has a molecular weight of 531.43 g/mol, XLogP of -5.04, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,5S,6R,7S,7aR)-6-[(2R,3R,4S,6S)-4-amino-6-carboxy-3-hydroxyoxan-2-yl]oxy-7-(carbamoylamino)-2-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-5-carboxylic acid is sourced from PubChem (CID 11478117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).