(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

C15H18N6O4S2 — CID 131884330

IUPAC(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
SMILESCSc1nc(SC)c2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H18N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-24H,3H2,1-2H3,(H2,16,17,18)/t5-,8-,9-,14-/m1/s1
InChIKeyOUYWCPZXPPWGJL-KOEUUQBSSA-N
MW410.48 g/mol
LogP0.01
Rot. Bonds4

About (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

(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 (PubChem CID 131884330) has the molecular formula C15H18N6O4S2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131884330
Molecular FormulaC15H18N6O4S2
Molecular Weight410.48 g/mol
Exact Mass410.08
IUPAC Name(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
SMILESCSc1nc(SC)c2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C15H18N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-24H,3H2,1-2H3,(H2,16,17,18)/t5-,8-,9-,14-/m1/s1
InChIKeyOUYWCPZXPPWGJL-KOEUUQBSSA-N
XLogP0.01
TPSA152.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

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
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(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
(2S,3S,4S,5R)-2-(6-amino-2-methylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673513
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679
(2S,3S,4R,5S)-2-(6-amino-8-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 43811134
(2S,3S,4S,5R)-2-(7-amino-5-methylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 90673514
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSc1nc(SC)c2c3c(N)ncnc3n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (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?
The InChIKey is OUYWCPZXPPWGJL-KOEUUQBSSA-N. The full InChI is InChI=1S/C15H18N6O4S2/c1-26-13-7-6-10(16)17-4-18-11(6)21(12(7)19-15(20-13)27-2)14-9(24)8(23)5(3-22)25-14/h4-5,8-9,14,22-24H,3H2,1-2H3,(H2,16,17,18)/t5-,8-,9-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.48 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131884330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).