[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid

C11H16N6O5S — CID 90906932

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid
SMILESCN([C@@H]1C[C@@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C11H16N6O5S/c1-17(23(20,21)22)6-2-5(8(18)9(6)19)16-11-7-10(13-3-12-7)14-4-15-11/h3-6,8-9,18-19H,2H2,1H3,(H,20,21,22)(H2,12,13,14,15,16)/t5-,6-,8+,9-/m1/s1
InChIKeyPXKBICJKXPYKHJ-MTSNSDSCSA-N
MW344.35 g/mol
LogP-1.64
Rot. Bonds4

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid

[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid (PubChem CID 90906932) has the molecular formula C11H16N6O5S and a molecular weight of 344.35 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid
PubChem CID90906932
Molecular FormulaC11H16N6O5S
Molecular Weight344.35 g/mol
Exact Mass344.09
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid
SMILESCN([C@@H]1C[C@@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C11H16N6O5S/c1-17(23(20,21)22)6-2-5(8(18)9(6)19)16-11-7-10(13-3-12-7)14-4-15-11/h3-6,8-9,18-19H,2H2,1H3,(H,20,21,22)(H2,12,13,14,15,16)/t5-,6-,8+,9-/m1/s1
InChIKeyPXKBICJKXPYKHJ-MTSNSDSCSA-N
XLogP-1.64
TPSA164.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R)-2-methylcyclopropyl]-7H-purin-6-amine
CID 131020883
N,N-dimethyl-1-[(3S,4R)-4-(7H-purin-6-ylamino)oxolan-3-yl]methanesulfonamide
CID 135102830
N-(8-azabicyclo[3.2.1]octan-3-yl)-7H-purin-6-amine
CID 61233310
N-(2,2-dimethylcyclopropyl)-7H-purin-6-amine
CID 61223491
(2R,3S)-N-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-2-methyl-6-(7H-purin-6-ylamino)oxan-3-yl]-3-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 176998979
2-(7H-purin-6-ylamino)cyclohexane-1-thiol
CID 518195
N-(1-methylsulfonylpiperidin-3-yl)-7H-purin-6-amine
CID 47406251
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(7H-purin-6-ylamino)oxane-3,4,5-triol
CID 70184570
N-(7H-purin-6-yl)hydroxylamine
CID 21876
N-piperidin-4-yl-7H-purin-6-amine
CID 24689570
2-methyl-N-(7H-purin-6-yl)propane-1-sulfonamide
CID 20832793
1-[3-(7H-purin-6-ylamino)pyrrolidin-1-yl]propan-1-one
CID 133366498

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid (CID 90906932) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid is CN([C@@H]1C[C@@H](Nc2ncnc3nc[nH]c23)[C@H](O)[C@@H]1O)S(=O)(=O)O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid?
The InChIKey is PXKBICJKXPYKHJ-MTSNSDSCSA-N. The full InChI is InChI=1S/C11H16N6O5S/c1-17(23(20,21)22)6-2-5(8(18)9(6)19)16-11-7-10(13-3-12-7)14-4-15-11/h3-6,8-9,18-19H,2H2,1H3,(H,20,21,22)(H2,12,13,14,15,16)/t5-,6-,8+,9-/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid has a molecular weight of 344.35 g/mol, XLogP of -1.64, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-(7H-purin-6-ylamino)cyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 90906932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).