1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea

C21H31N7O12S2 — CID 119025999

IUPAC1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1
InChIInChI=1S/C21H31N7O12S2/c29-4-8-10(31)12(33)14(35)18(39-8)23-20(41)27-25-16(37)6-2-1-3-7(22-6)17(38)26-28-21(42)24-19-15(36)13(34)11(32)9(5-30)40-19/h1-3,8-15,18-19,29-36H,4-5H2,(H,25,37)(H,26,38)(H2,23,27,41)(H2,24,28,42)/t8-,9-,10+,11+,12+,13+,14-,15-,18-,19-/m1/s1
InChIKeyHTOVRHVAWJNFIH-GQNOYQPVSA-N
MW637.65 g/mol
LogP-7.10
Rot. Bonds6

About 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea

1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea (PubChem CID 119025999) has the molecular formula C21H31N7O12S2 and a molecular weight of 637.65 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea
PubChem CID119025999
Molecular FormulaC21H31N7O12S2
Molecular Weight637.65 g/mol
Exact Mass637.15
IUPAC Name1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea
SMILESO=C(NNC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1
InChIInChI=1S/C21H31N7O12S2/c29-4-8-10(31)12(33)14(35)18(39-8)23-20(41)27-25-16(37)6-2-1-3-7(22-6)17(38)26-28-21(42)24-19-15(36)13(34)11(32)9(5-30)40-19/h1-3,8-15,18-19,29-36H,4-5H2,(H,25,37)(H,26,38)(H2,23,27,41)(H2,24,28,42)/t8-,9-,10+,11+,12+,13+,14-,15-,18-,19-/m1/s1
InChIKeyHTOVRHVAWJNFIH-GQNOYQPVSA-N
XLogP-7.10
TPSA299.51 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 5-7.10
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea with MolForge

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Related Compounds

N-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 101008642
2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzoic acid
CID 72999131
1,3-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
CID 5239774
1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoylamino]phenyl]urea
CID 122213600
1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 139033274
1-(4-sulfamoylphenyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 57394771
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
N-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazine-2-carboxamide
CID 66599796
1-[(E)-pyridin-3-ylmethylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 177417673
N'-pyridin-2-yl-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxamide
CID 25227369
4-methoxy-N-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamoyl]benzamide
CID 57391667
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea;hydrobromide
CID 176657613

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea?
The IUPAC name of 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea (CID 119025999) is 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea?
The canonical SMILES for 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea is O=C(NNC(=S)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccc(C(=O)NNC(=S)N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)n1.
What is the InChIKey of 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea?
The InChIKey is HTOVRHVAWJNFIH-GQNOYQPVSA-N. The full InChI is InChI=1S/C21H31N7O12S2/c29-4-8-10(31)12(33)14(35)18(39-8)23-20(41)27-25-16(37)6-2-1-3-7(22-6)17(38)26-28-21(42)24-19-15(36)13(34)11(32)9(5-30)40-19/h1-3,8-15,18-19,29-36H,4-5H2,(H,25,37)(H,26,38)(H2,23,27,41)(H2,24,28,42)/t8-,9-,10+,11+,12+,13+,14-,15-,18-,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea?
1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea has a molecular weight of 637.65 g/mol, XLogP of -7.10, 6 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[[6-[[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]carbamoyl]pyridine-2-carbonyl]amino]thiourea is sourced from PubChem (CID 119025999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).