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

C13H21N5O2S — CID 24899966

IUPAC(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSC[C@@H](CN(C)c1c[nH]c2c(N)ncnc12)[C@@H](O)CO
InChIInChI=1S/C13H21N5O2S/c1-18(4-8(6-21-2)10(20)5-19)9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19-20H,4-6H2,1-2H3,(H2,14,16,17)/t8-,10+/m1/s1
InChIKeyIXZJREGUXTYQMK-SCZZXKLOSA-N
MW311.41 g/mol
LogP0.31
Rot. Bonds7

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

(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (PubChem CID 24899966) has the molecular formula C13H21N5O2S and a molecular weight of 311.41 g/mol. Its IUPAC name is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol.

Molecular Properties

Compound Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
PubChem CID24899966
Molecular FormulaC13H21N5O2S
Molecular Weight311.41 g/mol
Exact Mass311.14
IUPAC Name(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol
SMILESCSC[C@@H](CN(C)c1c[nH]c2c(N)ncnc12)[C@@H](O)CO
InChIInChI=1S/C13H21N5O2S/c1-18(4-8(6-21-2)10(20)5-19)9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19-20H,4-6H2,1-2H3,(H2,14,16,17)/t8-,10+/m1/s1
InChIKeyIXZJREGUXTYQMK-SCZZXKLOSA-N
XLogP0.31
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.31
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)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The IUPAC name of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol (CID 24899966) is (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-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)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The canonical SMILES for (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is CSC[C@@H](CN(C)c1c[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)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
The InChIKey is IXZJREGUXTYQMK-SCZZXKLOSA-N. The full InChI is InChI=1S/C13H21N5O2S/c1-18(4-8(6-21-2)10(20)5-19)9-3-15-12-11(9)16-7-17-13(12)14/h3,7-8,10,15,19-20H,4-6H2,1-2H3,(H2,14,16,17)/t8-,10+/m1/s1.
What are the key properties of (2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol?
(2R,3S)-3-[[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol has a molecular weight of 311.41 g/mol, XLogP of 0.31, 7 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)-methylamino]methyl]-4-methylsulfanylbutane-1,2-diol is sourced from PubChem (CID 24899966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).