[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol

C12H15N5OS — CID 11818246

IUPAC[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol
SMILESC=C1[C@H](CO)SC[C@H]1n1cnc2c(NC)ncnc21
InChIInChI=1S/C12H15N5OS/c1-7-8(4-19-9(7)3-18)17-6-16-10-11(13-2)14-5-15-12(10)17/h5-6,8-9,18H,1,3-4H2,2H3,(H,13,14,15)/t8-,9+/m1/s1
InChIKeyFNSMJSOLAQLMQU-BDAKNGLRSA-N
MW277.35 g/mol
LogP1.07
Rot. Bonds3

About [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol

[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol (PubChem CID 11818246) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol
PubChem CID11818246
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol
SMILESC=C1[C@H](CO)SC[C@H]1n1cnc2c(NC)ncnc21
InChIInChI=1S/C12H15N5OS/c1-7-8(4-19-9(7)3-18)17-6-16-10-11(13-2)14-5-15-12(10)17/h5-6,8-9,18H,1,3-4H2,2H3,(H,13,14,15)/t8-,9+/m1/s1
InChIKeyFNSMJSOLAQLMQU-BDAKNGLRSA-N
XLogP1.07
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3S,5S)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxan-3-ol
CID 10612692
(2R,3S,5R)-5-deuterio-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 171484455
(2R,3R,4R,5R)-3-(fluoromethyl)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 24885223
[(2S)-5-[6-(methylamino)purin-9-yl]-2,5-dihydrofuran-2-yl]methanethiol
CID 59949014
(2R,3S,4R,5R)-2-[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 66916953
tetrasodium;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol;tetranitrite
CID 24832760
(1S,2S)-4-chloro-3-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67795855
(1S,2S)-4-fluoro-5-[6-(methylamino)purin-9-yl]cyclopent-3-ene-1,2-diol
CID 67798034
9-ethyl-N-methylpurin-6-amine
CID 23389288
(2S,5R)-3,4-dihydroxy-N-methyl-5-[6-(methylamino)purin-9-yl]thiolane-2-carboxamide
CID 126726692

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol?
The IUPAC name of [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol (CID 11818246) is [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol.
What is the SMILES notation for [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol?
The canonical SMILES for [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol is C=C1[C@H](CO)SC[C@H]1n1cnc2c(NC)ncnc21.
What is the InChIKey of [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol?
The InChIKey is FNSMJSOLAQLMQU-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-7-8(4-19-9(7)3-18)17-6-16-10-11(13-2)14-5-15-12(10)17/h5-6,8-9,18H,1,3-4H2,2H3,(H,13,14,15)/t8-,9+/m1/s1.
What are the key properties of [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol?
[(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol has a molecular weight of 277.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[6-(methylamino)purin-9-yl]-3-methylidenethiolan-2-yl]methanol is sourced from PubChem (CID 11818246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).