3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol

C14H23N5O2S — CID 74349226

IUPAC3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSCC(CN(C)Cc1c[nH]c2c(N)ncnc12)C(O)CO
InChIInChI=1S/C14H23N5O2S/c1-19(5-10(7-22-2)11(21)6-20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)
InChIKeyZNWYSMPXXYESDV-UHFFFAOYSA-N
MW325.44 g/mol
LogP0.30
Rot. Bonds8

About 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol

3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (PubChem CID 74349226) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.

Molecular Properties

Compound Name3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
PubChem CID74349226
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSCC(CN(C)Cc1c[nH]c2c(N)ncnc12)C(O)CO
InChIInChI=1S/C14H23N5O2S/c1-19(5-10(7-22-2)11(21)6-20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18)
InChIKeyZNWYSMPXXYESDV-UHFFFAOYSA-N
XLogP0.30
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
CID 24899966
2-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-3-methylsulfanylpropan-1-ol
CID 24899717
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-(2-hydroxyethylsulfanyl)butan-2-ol
CID 90059719
7-(aminomethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine;2-methylpentane
CID 144902716
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-pentylsulfanylbutan-2-ol
CID 90059755
7-[[3-(methylsulfanylmethyl)azetidin-1-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 24799125
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]methyl]-4-hex-5-ynylsulfanylbutan-2-ol
CID 90059722
(3R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(methylsulfanylmethyl)pyrrolidin-3-ol;oxalic acid
CID 90135144
(2R,3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-1-ium-3,4-diol
CID 78225959
3-[[[4-amino-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
CID 71267645
(2R)-2-[[4-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-(octylamino)methyl]amino]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methylamino]-3-sulfanylpropan-1-ol
CID 137412807
(3S,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-(2-methoxyethylsulfanylmethyl)pyrrolidin-3-ol
CID 73213975

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The IUPAC name of 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (CID 74349226) is 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.
What is the SMILES notation for 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The canonical SMILES for 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is CSCC(CN(C)Cc1c[nH]c2c(N)ncnc12)C(O)CO.
What is the InChIKey of 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The InChIKey is ZNWYSMPXXYESDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2S/c1-19(5-10(7-22-2)11(21)6-20)4-9-3-16-13-12(9)17-8-18-14(13)15/h3,8,10-11,16,20-21H,4-7H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol has a molecular weight of 325.44 g/mol, XLogP of 0.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is sourced from PubChem (CID 74349226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).