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

C21H30N4O4S — CID 162657167

IUPAC(1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCSc1nc(N[C@@H](C2CC2)C(C)(C)O)c2ccn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
InChIInChI=1S/C21H30N4O4S/c1-20(2,29)15(10-4-5-10)22-17-11-6-7-25(18(11)24-19(23-17)30-3)13-12-8-21(12,9-26)16(28)14(13)27/h6-7,10,12-16,26-29H,4-5,8-9H2,1-3H3,(H,22,23,24)/t12-,13-,14+,15+,16+,21+/m1/s1
InChIKeyYHNYMDGAVBGUIH-ZFTJHAPMSA-N
MW434.56 g/mol
LogP1.39
Rot. Bonds7

About (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 162657167) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
PubChem CID162657167
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol
SMILESCSc1nc(N[C@@H](C2CC2)C(C)(C)O)c2ccn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1
InChIInChI=1S/C21H30N4O4S/c1-20(2,29)15(10-4-5-10)22-17-11-6-7-25(18(11)24-19(23-17)30-3)13-12-8-21(12,9-26)16(28)14(13)27/h6-7,10,12-16,26-29H,4-5,8-9H2,1-3H3,(H,22,23,24)/t12-,13-,14+,15+,16+,21+/m1/s1
InChIKeyYHNYMDGAVBGUIH-ZFTJHAPMSA-N
XLogP1.39
TPSA123.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol (CID 162657167) is (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is CSc1nc(N[C@@H](C2CC2)C(C)(C)O)c2ccn([C@H]3[C@H](O)[C@H](O)[C@]4(CO)C[C@H]34)c2n1.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is YHNYMDGAVBGUIH-ZFTJHAPMSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-20(2,29)15(10-4-5-10)22-17-11-6-7-25(18(11)24-19(23-17)30-3)13-12-8-21(12,9-26)16(28)14(13)27/h6-7,10,12-16,26-29H,4-5,8-9H2,1-3H3,(H,22,23,24)/t12-,13-,14+,15+,16+,21+/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]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-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 434.56 g/mol, XLogP of 1.39, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[4-[[(1S)-1-cyclopropyl-2-hydroxy-2-methylpropyl]amino]-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl]-1-(hydroxymethyl)bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 162657167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).