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

C12H19N5O2S — CID 24752917

IUPAC(2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol
SMILESCSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m1/s1
InChIKeyOKVIIVFJQDIYAO-RKDXNWHRSA-N
MW297.38 g/mol
LogP-0.29
Rot. Bonds7

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

(2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol (PubChem CID 24752917) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol
PubChem CID24752917
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name(2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol
SMILESCSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m1/s1
InChIKeyOKVIIVFJQDIYAO-RKDXNWHRSA-N
XLogP-0.29
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 5-0.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol?
The IUPAC name of (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol (CID 24752917) is (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol.
What is the SMILES notation for (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol?
The canonical SMILES for (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol is CSC[C@@H](O)[C@@H](CO)NCc1c[nH]c2c(N)ncnc12.
What is the InChIKey of (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol?
The InChIKey is OKVIIVFJQDIYAO-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19N5O2S/c1-20-5-9(19)8(4-18)14-2-7-3-15-11-10(7)16-6-17-12(11)13/h3,6,8-9,14-15,18-19H,2,4-5H2,1H3,(H2,13,16,17)/t8-,9-/m1/s1.
What are the key properties of (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol?
(2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol has a molecular weight of 297.38 g/mol, XLogP of -0.29, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methylamino]-4-methylsulfanylbutane-1,3-diol is sourced from PubChem (CID 24752917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).