(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

C20H28N4O3S — CID 162649212

IUPAC(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCC[C@@H](Nc1nc(SC)nc2c1ccn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
InChIInChI=1S/C20H28N4O3S/c1-3-13(10-4-5-10)21-17-11-6-7-24(18(11)23-19(22-17)28-2)14-12-8-20(12,9-25)16(27)15(14)26/h6-7,10,12-16,25-27H,3-5,8-9H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15+,16+,20+/m1/s1
InChIKeyJKXNOWRVGUQDRY-AFQOWECHSA-N
MW404.54 g/mol
LogP2.03
Rot. Bonds7

About (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 162649212) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID162649212
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCC[C@@H](Nc1nc(SC)nc2c1ccn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
InChIInChI=1S/C20H28N4O3S/c1-3-13(10-4-5-10)21-17-11-6-7-24(18(11)23-19(22-17)28-2)14-12-8-20(12,9-25)16(27)15(14)26/h6-7,10,12-16,25-27H,3-5,8-9H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15+,16+,20+/m1/s1
InChIKeyJKXNOWRVGUQDRY-AFQOWECHSA-N
XLogP2.03
TPSA103.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 162649212) is (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is CC[C@@H](Nc1nc(SC)nc2c1ccn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is JKXNOWRVGUQDRY-AFQOWECHSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-3-13(10-4-5-10)21-17-11-6-7-24(18(11)23-19(22-17)28-2)14-12-8-20(12,9-25)16(27)15(14)26/h6-7,10,12-16,25-27H,3-5,8-9H2,1-2H3,(H,21,22,23)/t12-,13-,14-,15+,16+,20+/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 404.54 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[4-[[(1R)-1-cyclopropylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 162649212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).