[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol

C13H19N5OS — CID 24799124

IUPAC[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol
SMILESCSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIInChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
InChIKeyYYIVMSWPFALBOP-UHFFFAOYSA-N
MW293.40 g/mol
LogP0.70
Rot. Bonds5

About [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol

[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol (PubChem CID 24799124) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol
PubChem CID24799124
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol
SMILESCSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1
InChIInChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17)
InChIKeyYYIVMSWPFALBOP-UHFFFAOYSA-N
XLogP0.70
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
CID 656970
(3R,4S)-1-((4-amino-5H-pyrrolo(3,2-d)pyrimidin-7-yl)methyl)-4-((benzylsulfanyl)methyl)pyrrolidin-3-ol
CID 10067695
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol
CID 11393519
(3R,4S)-1-[(9-Deaza-adenin-9-yl)methyl]-4-ethylthio-methyl-3-hydroxypyrrolidine
CID 11404039
7-({3-[(methylsulfanyl)methyl]azetidin-1-yl}methyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
DADMe-ImmA-Bn
CID 44398711
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-({[3-(1-butyl-1H-1,2,3-triazol-4-yl)propyl]sulfanyl}methyl)pyrrolidin-3-ol
CID 137551969
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(prop-2-ynylsulfanylmethyl)pyrrolidin-3-ol
CID 138753333
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(pent-4-ynylsulfanylmethyl)pyrrolidin-3-ol
CID 138753334
(2R,3S)-2-((4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino)-4-(methylthio)butane-1,3-diol
CID 24752917
2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol
CID 24899717
1-(4-Amino-5H-pyrrolo[3,2-d]pyrimidin-7-ylmethyl)-4-methylsulfanylmethyl-pyrrolidin-3-ol
CID 44398994

Frequently Asked Questions

What is the IUPAC name of [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol?
The IUPAC name of [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol (CID 24799124) is [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol.
What is the SMILES notation for [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol?
The canonical SMILES for [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol is CSCC1(CO)CN(Cc2c[nH]c3c(N)ncnc23)C1.
What is the InChIKey of [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol?
The InChIKey is YYIVMSWPFALBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-20-7-13(6-19)4-18(5-13)3-9-2-15-11-10(9)16-8-17-12(11)14/h2,8,15,19H,3-7H2,1H3,(H2,14,16,17).
What are the key properties of [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol?
[1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol has a molecular weight of 293.40 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-3-(methylsulfanylmethyl)azetidin-3-yl]methanol is sourced from PubChem (CID 24799124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).