(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C32H31N3O13S — CID 99647520

IUPAC(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)O[C@@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C32H31N3O13S/c1-13(36)34-25-21(39)11-31(45,29(43)44)47-27(25)26(41)22(40)12-33-30(49)35-14-2-5-18-17(8-14)28(42)48-32(18)19-6-3-15(37)9-23(19)46-24-10-16(38)4-7-20(24)32/h2-10,21-22,25-27,37-41,45H,11-12H2,1H3,(H,34,36)(H,43,44)(H2,33,35,49)/t21-,22+,25-,26-,27+,31-/m1/s1
InChIKeyNJRHXRKKCURQNQ-WTTIQXPPSA-N
MW697.68 g/mol
LogP0.10
Rot. Bonds7

About (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 99647520) has the molecular formula C32H31N3O13S and a molecular weight of 697.68 g/mol. Its IUPAC name is (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID99647520
Molecular FormulaC32H31N3O13S
Molecular Weight697.68 g/mol
Exact Mass697.16
IUPAC Name(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)O[C@@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C32H31N3O13S/c1-13(36)34-25-21(39)11-31(45,29(43)44)47-27(25)26(41)22(40)12-33-30(49)35-14-2-5-18-17(8-14)28(42)48-32(18)19-6-3-15(37)9-23(19)46-24-10-16(38)4-7-20(24)32/h2-10,21-22,25-27,37-41,45H,11-12H2,1H3,(H,34,36)(H,43,44)(H2,33,35,49)/t21-,22+,25-,26-,27+,31-/m1/s1
InChIKeyNJRHXRKKCURQNQ-WTTIQXPPSA-N
XLogP0.10
TPSA256.60 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.68
LogP ≤ 50.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 99647520) is (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)O[C@@](O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is NJRHXRKKCURQNQ-WTTIQXPPSA-N. The full InChI is InChI=1S/C32H31N3O13S/c1-13(36)34-25-21(39)11-31(45,29(43)44)47-27(25)26(41)22(40)12-33-30(49)35-14-2-5-18-17(8-14)28(42)48-32(18)19-6-3-15(37)9-23(19)46-24-10-16(38)4-7-20(24)32/h2-10,21-22,25-27,37-41,45H,11-12H2,1H3,(H,34,36)(H,43,44)(H2,33,35,49)/t21-,22+,25-,26-,27+,31-/m1/s1.
What are the key properties of (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 697.68 g/mol, XLogP of 0.10, 7 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6S)-5-acetamido-6-[(1R,2S)-3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 99647520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).