S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

C40H35N10O8S+ — CID 129012119

IUPACS-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](C[n+]4cnc(N)c5[nH]cnc54)c4c3cc(O)c3[nH]c(C(=O)N5CCc6c5c(O)c(OC)c5[nH]c(C(=O)SC)cc65)cc43)cc2cc1O
InChIInChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17H,4-5,12-13H2,1-3H3,(H8,41,42,43,45,46,47,51,52,53,54,55,56)/p+1/t17-/m1/s1
InChIKeyIVPPQSPDBMJLOW-QGZVFWFLSA-O
MW815.85 g/mol
LogP4.56
Rot. Bonds7

About S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate

S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (PubChem CID 129012119) has the molecular formula C40H35N10O8S+ and a molecular weight of 815.85 g/mol. Its IUPAC name is S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.

Molecular Properties

Compound NameS-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
PubChem CID129012119
Molecular FormulaC40H35N10O8S+
Molecular Weight815.85 g/mol
Exact Mass815.24
IUPAC NameS-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](C[n+]4cnc(N)c5[nH]cnc54)c4c3cc(O)c3[nH]c(C(=O)N5CCc6c5c(O)c(OC)c5[nH]c(C(=O)SC)cc65)cc43)cc2cc1O
InChIInChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17H,4-5,12-13H2,1-3H3,(H8,41,42,43,45,46,47,51,52,53,54,55,56)/p+1/t17-/m1/s1
InChIKeyIVPPQSPDBMJLOW-QGZVFWFLSA-O
XLogP4.56
TPSA255.68 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.85
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The IUPAC name of S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate (CID 129012119) is S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate.
What is the SMILES notation for S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The canonical SMILES for S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is COc1cc2[nH]c(C(=O)N3C[C@@H](C[n+]4cnc(N)c5[nH]cnc54)c4c3cc(O)c3[nH]c(C(=O)N5CCc6c5c(O)c(OC)c5[nH]c(C(=O)SC)cc65)cc43)cc2cc1O.
What is the InChIKey of S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
The InChIKey is IVPPQSPDBMJLOW-QGZVFWFLSA-O. The full InChI is InChI=1S/C40H34N10O8S/c1-57-28-10-21-16(7-26(28)51)6-22(45-21)39(55)50-13-17(12-48-15-44-36(41)32-37(48)43-14-42-32)29-20-9-23(46-30(20)27(52)11-25(29)50)38(54)49-5-4-18-19-8-24(40(56)59-3)47-31(19)35(58-2)34(53)33(18)49/h6-11,14-15,17H,4-5,12-13H2,1-3H3,(H8,41,42,43,45,46,47,51,52,53,54,55,56)/p+1/t17-/m1/s1.
What are the key properties of S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate?
S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate has a molecular weight of 815.85 g/mol, XLogP of 4.56, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 6-[(8S)-8-[(6-amino-7H-purin-3-ium-3-yl)methyl]-4-hydroxy-6-(5-hydroxy-6-methoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbonyl]-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carbothioate is sourced from PubChem (CID 129012119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).