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

C14H23N5O2S — CID 24899970

IUPAC(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](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)/t10-,11+/m1/s1
InChIKeyZNWYSMPXXYESDV-MNOVXSKESA-N
MW325.44 g/mol
LogP0.30
Rot. Bonds8

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

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (PubChem CID 24899970) has the molecular formula C14H23N5O2S and a molecular weight of 325.44 g/mol. Its IUPAC name is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
PubChem CID24899970
Molecular FormulaC14H23N5O2S
Molecular Weight325.44 g/mol
Exact Mass325.16
IUPAC Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](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)/t10-,11+/m1/s1
InChIKeyZNWYSMPXXYESDV-MNOVXSKESA-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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (CID 24899970) is (2R,3S)-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 (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The canonical SMILES for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is CSC[C@@H](CN(C)Cc1c[nH]c2c(N)ncnc12)[C@@H](O)CO.
What is the InChIKey of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The InChIKey is ZNWYSMPXXYESDV-MNOVXSKESA-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)/t10-,11+/m1/s1.
What are the key properties of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
(2R,3S)-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 (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is sourced from PubChem (CID 24899970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).