[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid

C20H21N5O4S — CID 118262848

IUPAC[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid
SMILESO=S(=O)(O)NC[C@@H]1C[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)C[C@@H]1O
InChIInChI=1S/C20H21N5O4S/c26-18-9-14(7-13(18)10-23-30(27,28)29)25-6-5-15-19(21-11-22-20(15)25)17-8-12-3-1-2-4-16(12)24-17/h1-6,8,11,13-14,18,23-24,26H,7,9-10H2,(H,27,28,29)/t13-,14+,18-/m0/s1
InChIKeyYSOPGRBGTIUPSN-IYOUNJFTSA-N
MW427.49 g/mol
LogP2.28
Rot. Bonds5

About [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid

[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid (PubChem CID 118262848) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid
PubChem CID118262848
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid
SMILESO=S(=O)(O)NC[C@@H]1C[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)C[C@@H]1O
InChIInChI=1S/C20H21N5O4S/c26-18-9-14(7-13(18)10-23-30(27,28)29)25-6-5-15-19(21-11-22-20(15)25)17-8-12-3-1-2-4-16(12)24-17/h1-6,8,11,13-14,18,23-24,26H,7,9-10H2,(H,27,28,29)/t13-,14+,18-/m0/s1
InChIKeyYSOPGRBGTIUPSN-IYOUNJFTSA-N
XLogP2.28
TPSA133.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid (CID 118262848) is [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid is O=S(=O)(O)NC[C@@H]1C[C@@H](n2ccc3c(-c4cc5ccccc5[nH]4)ncnc32)C[C@@H]1O.
What is the InChIKey of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid?
The InChIKey is YSOPGRBGTIUPSN-IYOUNJFTSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-18-9-14(7-13(18)10-23-30(27,28)29)25-6-5-15-19(21-11-22-20(15)25)17-8-12-3-1-2-4-16(12)24-17/h1-6,8,11,13-14,18,23-24,26H,7,9-10H2,(H,27,28,29)/t13-,14+,18-/m0/s1.
What are the key properties of [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid?
[(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid has a molecular weight of 427.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-hydroxy-4-[4-(1H-indol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methylsulfamic acid is sourced from PubChem (CID 118262848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).