(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C20H19N7O6S — CID 46873903

IUPAC(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c1c(SCc3ccc([N+](=O)[O-])cc3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-30H,5-6H2,(H2,21,22,23)/t11-,14-,15-,20?/m1/s1
InChIKeyRRQPBBIUAQIQTM-FLKUZKQZSA-N
MW485.48 g/mol
LogP0.77
Rot. Bonds6

About (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46873903) has the molecular formula C20H19N7O6S and a molecular weight of 485.48 g/mol. Its IUPAC name is (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46873903
Molecular FormulaC20H19N7O6S
Molecular Weight485.48 g/mol
Exact Mass485.11
IUPAC Name(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc2c1c1c(SCc3ccc([N+](=O)[O-])cc3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H19N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-30H,5-6H2,(H2,21,22,23)/t11-,14-,15-,20?/m1/s1
InChIKeyRRQPBBIUAQIQTM-FLKUZKQZSA-N
XLogP0.77
TPSA195.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3R,4S,5R)-2-[6-amino-8-[2-(4-nitrophenyl)ethynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102178265
(2R,3R,4S,5R)-2-[6-amino-8-[(E)-2-(4-nitrophenyl)ethenyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 73054661
(2R,3R,4S,5S)-2-[2-amino-6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6560355
(2R,3S,4R,5R)-2-methyl-5-[5-methyl-4-[(4-nitrophenyl)methylsulfanyl]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 171816599
(2R,3R,4S,5R)-2-[13-amino-3,5-bis(methylsulfanyl)-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 131884330
13-amino-8-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-3-one
CID 135543622
[(2S,3S,4R,5S)-3,4-dihydroxy-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 40552139
(2R,5R)-2-[6-[2,2-bis(4-nitrophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 88650445
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-nitrophenyl)ethyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 102337555
1,2-diamino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-[(4-nitrophenyl)methyl]purine-6,8-dione
CID 10072391
4-amino-7-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(furan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 54764933

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46873903) is (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1c1c(SCc3ccc([N+](=O)[O-])cc3)ncnc1n2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is RRQPBBIUAQIQTM-FLKUZKQZSA-N. The full InChI is InChI=1S/C20H19N7O6S/c21-16-12-13-18(24-8-25-19(13)34-6-9-1-3-10(4-2-9)27(31)32)26(17(12)23-7-22-16)20-15(30)14(29)11(5-28)33-20/h1-4,7-8,11,14-15,20,28-30H,5-6H2,(H2,21,22,23)/t11-,14-,15-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 485.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[3-amino-13-[(4-nitrophenyl)methylsulfanyl]-4,6,8,10,12-pentazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46873903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).