[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid

C19H22N4O4S2 — CID 121433653

IUPAC[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](n2ccc3c(SCc4ccccc4)ncnc32)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C19H22N4O4S2/c1-22(29(25,26)27)16-9-14(10-17(16)24)23-8-7-15-18(23)20-12-21-19(15)28-11-13-5-3-2-4-6-13/h2-8,12,14,16-17,24H,9-11H2,1H3,(H,25,26,27)/t14-,16+,17+/m1/s1
InChIKeyWTEVYIXSRRAPBH-PVAVHDDUSA-N
MW434.54 g/mol
LogP2.52
Rot. Bonds6

About [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid

[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid (PubChem CID 121433653) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid
PubChem CID121433653
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](n2ccc3c(SCc4ccccc4)ncnc32)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C19H22N4O4S2/c1-22(29(25,26)27)16-9-14(10-17(16)24)23-8-7-15-18(23)20-12-21-19(15)28-11-13-5-3-2-4-6-13/h2-8,12,14,16-17,24H,9-11H2,1H3,(H,25,26,27)/t14-,16+,17+/m1/s1
InChIKeyWTEVYIXSRRAPBH-PVAVHDDUSA-N
XLogP2.52
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid (CID 121433653) is [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid is CN([C@H]1C[C@@H](n2ccc3c(SCc4ccccc4)ncnc32)C[C@@H]1O)S(=O)(=O)O.
What is the InChIKey of [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid?
The InChIKey is WTEVYIXSRRAPBH-PVAVHDDUSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c1-22(29(25,26)27)16-9-14(10-17(16)24)23-8-7-15-18(23)20-12-21-19(15)28-11-13-5-3-2-4-6-13/h2-8,12,14,16-17,24H,9-11H2,1H3,(H,25,26,27)/t14-,16+,17+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid?
[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid has a molecular weight of 434.54 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 121433653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).