(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

C23H27N5O11 — CID 89386781

IUPAC(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNC(=O)[C@H](O[C@H]1OC(C(=O)Nc2cccc(N)c2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C23H27N5O11/c24-9-2-1-3-10(6-9)26-20(35)13-7-12(30)16(33)22(37-13)39-18(19(25)34)17-11(8-29)15(32)21(38-17)28-5-4-14(31)27-23(28)36/h1-7,11-12,15-18,21-22,29-30,32-33H,8,24H2,(H2,25,34)(H,26,35)(H,27,31,36)/t11-,12-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKeyMWMKNMKIRCDSKW-AKNNTWGUSA-N
MW549.49 g/mol
LogP-3.54
Rot. Bonds8

About (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 89386781) has the molecular formula C23H27N5O11 and a molecular weight of 549.49 g/mol. Its IUPAC name is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID89386781
Molecular FormulaC23H27N5O11
Molecular Weight549.49 g/mol
Exact Mass549.17
IUPAC Name(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNC(=O)[C@H](O[C@H]1OC(C(=O)Nc2cccc(N)c2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C23H27N5O11/c24-9-2-1-3-10(6-9)26-20(35)13-7-12(30)16(33)22(37-13)39-18(19(25)34)17-11(8-29)15(32)21(38-17)28-5-4-14(31)27-23(28)36/h1-7,11-12,15-18,21-22,29-30,32-33H,8,24H2,(H2,25,34)(H,26,35)(H,27,31,36)/t11-,12-,15+,16-,17-,18+,21+,22+/m0/s1
InChIKeyMWMKNMKIRCDSKW-AKNNTWGUSA-N
XLogP-3.54
TPSA261.68 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 5-3.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide (CID 89386781) is (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is NC(=O)[C@H](O[C@H]1OC(C(=O)Nc2cccc(N)c2)=C[C@H](O)[C@@H]1O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MWMKNMKIRCDSKW-AKNNTWGUSA-N. The full InChI is InChI=1S/C23H27N5O11/c24-9-2-1-3-10(6-9)26-20(35)13-7-12(30)16(33)22(37-13)39-18(19(25)34)17-11(8-29)15(32)21(38-17)28-5-4-14(31)27-23(28)36/h1-7,11-12,15-18,21-22,29-30,32-33H,8,24H2,(H2,25,34)(H,26,35)(H,27,31,36)/t11-,12-,15+,16-,17-,18+,21+,22+/m0/s1.
What are the key properties of (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 549.49 g/mol, XLogP of -3.54, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-[(1R)-2-amino-1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(hydroxymethyl)oxolan-2-yl]-2-oxoethoxy]-N-(3-aminophenyl)-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 89386781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).