(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol

C18H21N5O6S — CID 46876390

IUPAC(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(CSC[C@H]2OC(n3cnc4c3NC=NC[C@@H]4O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H21N5O6S/c24-12-5-19-8-20-17-14(12)21-9-22(17)18-16(26)15(25)13(29-18)7-30-6-10-1-3-11(4-2-10)23(27)28/h1-4,8-9,12-13,15-16,18,24-26H,5-7H2,(H,19,20)/t12-,13+,15+,16+,18?/m0/s1
InChIKeyQQWKTZGCGSGJMU-IPBJCPLWSA-N
MW435.46 g/mol
LogP0.83
Rot. Bonds6

About (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol

(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol (PubChem CID 46876390) has the molecular formula C18H21N5O6S and a molecular weight of 435.46 g/mol. Its IUPAC name is (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol
PubChem CID46876390
Molecular FormulaC18H21N5O6S
Molecular Weight435.46 g/mol
Exact Mass435.12
IUPAC Name(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol
SMILESO=[N+]([O-])c1ccc(CSC[C@H]2OC(n3cnc4c3NC=NC[C@@H]4O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C18H21N5O6S/c24-12-5-19-8-20-17-14(12)21-9-22(17)18-16(26)15(25)13(29-18)7-30-6-10-1-3-11(4-2-10)23(27)28/h1-4,8-9,12-13,15-16,18,24-26H,5-7H2,(H,19,20)/t12-,13+,15+,16+,18?/m0/s1
InChIKeyQQWKTZGCGSGJMU-IPBJCPLWSA-N
XLogP0.83
TPSA155.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.46
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The IUPAC name of (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol (CID 46876390) is (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol is O=[N+]([O-])c1ccc(CSC[C@H]2OC(n3cnc4c3NC=NC[C@@H]4O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol?
The InChIKey is QQWKTZGCGSGJMU-IPBJCPLWSA-N. The full InChI is InChI=1S/C18H21N5O6S/c24-12-5-19-8-20-17-14(12)21-9-22(17)18-16(26)15(25)13(29-18)7-30-6-10-1-3-11(4-2-10)23(27)28/h1-4,8-9,12-13,15-16,18,24-26H,5-7H2,(H,19,20)/t12-,13+,15+,16+,18?/m0/s1.
What are the key properties of (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol?
(3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol has a molecular weight of 435.46 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-2-[(8S)-8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl]-5-[(4-nitrophenyl)methylsulfanylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 46876390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).