1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

C66H122N10O31S10 — CID 11815263

IUPAC1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESOC[C@H]1O[C@H](NC(=S)NCCSCCCOC[C@H]2O[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OCCCSCCNC(=S)N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H122N10O31S10/c77-26-32-38(82)43(87)48(92)56(102-32)72-62(108)67-6-21-113-16-1-11-97-31-37-53(98-12-2-17-114-22-7-68-63(109)73-57-49(93)44(88)39(83)33(27-78)103-57)54(99-13-3-18-115-23-8-69-64(110)74-58-50(94)45(89)40(84)34(28-79)104-58)55(100-14-4-19-116-24-9-70-65(111)75-59-51(95)46(90)41(85)35(29-80)105-59)61(107-37)101-15-5-20-117-25-10-71-66(112)76-60-52(96)47(91)42(86)36(30-81)106-60/h32-61,77-96H,1-31H2,(H2,67,72,108)(H2,68,73,109)(H2,69,74,110)(H2,70,75,111)(H2,71,76,112)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52+,53-,54+,55-,56+,57+,58+,59+,60+,61+/m1/s1
InChIKeySOFFZBQKUOACCX-UYMFMQSASA-N
MW1872.41 g/mol
LogP-11.16
Rot. Bonds51

About 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (PubChem CID 11815263) has the molecular formula C66H122N10O31S10 and a molecular weight of 1872.41 g/mol. Its IUPAC name is 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
PubChem CID11815263
Molecular FormulaC66H122N10O31S10
Molecular Weight1872.41 g/mol
Exact Mass1870.55
IUPAC Name1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
SMILESOC[C@H]1O[C@H](NC(=S)NCCSCCCOC[C@H]2O[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OCCCSCCNC(=S)N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C66H122N10O31S10/c77-26-32-38(82)43(87)48(92)56(102-32)72-62(108)67-6-21-113-16-1-11-97-31-37-53(98-12-2-17-114-22-7-68-63(109)73-57-49(93)44(88)39(83)33(27-78)103-57)54(99-13-3-18-115-23-8-69-64(110)74-58-50(94)45(89)40(84)34(28-79)104-58)55(100-14-4-19-116-24-9-70-65(111)75-59-51(95)46(90)41(85)35(29-80)105-59)61(107-37)101-15-5-20-117-25-10-71-66(112)76-60-52(96)47(91)42(86)36(30-81)106-60/h32-61,77-96H,1-31H2,(H2,67,72,108)(H2,68,73,109)(H2,69,74,110)(H2,70,75,111)(H2,71,76,112)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52+,53-,54+,55-,56+,57+,58+,59+,60+,61+/m1/s1
InChIKeySOFFZBQKUOACCX-UYMFMQSASA-N
XLogP-11.16
TPSA626.43 Ų
H-Bond Donors30
H-Bond Acceptors41
Rotatable Bonds51
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001872.41
LogP ≤ 5-11.16
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea with MolForge

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Related Compounds

2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
(2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-2-[3-(2-aminoethylsulfanyl)propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11578641
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
N-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-6-[4-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]carbamothioylamino]butylcarbamothioylamino]-3,4-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 46237936
3-[[(2R,3R,4S,5R,6R)-6-(2-azidoethoxy)-3,4,5-tris(3-hydroxypropoxy)oxan-2-yl]methoxy]propan-1-ol
CID 132555534
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
CID 174117395
3-[3-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylsulfanyl]propanoic acid
CID 59445347
1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 57398319
(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[3-[3-[bis[3-[3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propyl]-[3-[dimethyl-[3-[tris[3-[3-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylsulfanyl]propyl]silyl]propyl]silyl]propyl]silyl]propylsulfanyl]propoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11251959
[(3S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
CID 3035110
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The IUPAC name of 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea (CID 11815263) is 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea.
What is the SMILES notation for 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The canonical SMILES for 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is OC[C@H]1O[C@H](NC(=S)NCCSCCCOC[C@H]2O[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)[C@@H](OCCCSCCNC(=S)N[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OCCCSCCNC(=S)N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
The InChIKey is SOFFZBQKUOACCX-UYMFMQSASA-N. The full InChI is InChI=1S/C66H122N10O31S10/c77-26-32-38(82)43(87)48(92)56(102-32)72-62(108)67-6-21-113-16-1-11-97-31-37-53(98-12-2-17-114-22-7-68-63(109)73-57-49(93)44(88)39(83)33(27-78)103-57)54(99-13-3-18-115-23-8-69-64(110)74-58-50(94)45(89)40(84)34(28-79)104-58)55(100-14-4-19-116-24-9-70-65(111)75-59-51(95)46(90)41(85)35(29-80)105-59)61(107-37)101-15-5-20-117-25-10-71-66(112)76-60-52(96)47(91)42(86)36(30-81)106-60/h32-61,77-96H,1-31H2,(H2,67,72,108)(H2,68,73,109)(H2,69,74,110)(H2,70,75,111)(H2,71,76,112)/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43+,44+,45+,46+,47+,48+,49+,50+,51?,52+,53-,54+,55-,56+,57+,58+,59+,60+,61+/m1/s1.
What are the key properties of 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea?
1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea has a molecular weight of 1872.41 g/mol, XLogP of -11.16, 51 rotatable bonds, 30 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamothioylamino]ethylsulfanyl]propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethyl]-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea is sourced from PubChem (CID 11815263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).