[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid

C19H23N5O5S — CID 90934742

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid
SMILESCN([C@@H]1C[C@@H](n2cnc3c(CCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C19H23N5O5S/c1-23(30(27,28)29)14-9-15(18(26)17(14)25)24-11-22-16-13(20-10-21-19(16)24)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,17-18,25-26H,7-9H2,1H3,(H,27,28,29)/t14-,15-,17-,18+/m1/s1
InChIKeyZKVHSGLCOSNETJ-AHCXZYCDSA-N
MW433.49 g/mol
LogP0.38
Rot. Bonds6

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid (PubChem CID 90934742) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid
PubChem CID90934742
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid
SMILESCN([C@@H]1C[C@@H](n2cnc3c(CCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C19H23N5O5S/c1-23(30(27,28)29)14-9-15(18(26)17(14)25)24-11-22-16-13(20-10-21-19(16)24)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,17-18,25-26H,7-9H2,1H3,(H,27,28,29)/t14-,15-,17-,18+/m1/s1
InChIKeyZKVHSGLCOSNETJ-AHCXZYCDSA-N
XLogP0.38
TPSA141.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,4R)-4-(4-benzylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]-methylsulfamic acid
CID 121433653
(2R,3R,4S,5R)-2-[6-(2-phenylethyl)purin-9-yl]-5-(triphenylsilyloxymethyl)oxolane-3,4-diol
CID 165065216
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[6-(2-phenylethyl)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl sulfamate
CID 87293438
(1R,2R,3R,5R)-3-[6-(dimethylamino)purin-9-yl]cycloheptane-1,2,5-triol
CID 10566661
N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87238458
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888405
4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 14484522
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[(1S,2R,3S,4R)-4-(6-chloropurin-9-yl)-2,3-dihydroxycyclopentyl]carbamate
CID 10529382
(1S,2S,3S,5S)-5-(6-aminopurin-9-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)cyclopentan-1-ol
CID 10837060
N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 58492830

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid (CID 90934742) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid is CN([C@@H]1C[C@@H](n2cnc3c(CCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O)S(=O)(=O)O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid?
The InChIKey is ZKVHSGLCOSNETJ-AHCXZYCDSA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-23(30(27,28)29)14-9-15(18(26)17(14)25)24-11-22-16-13(20-10-21-19(16)24)8-7-12-5-3-2-4-6-12/h2-6,10-11,14-15,17-18,25-26H,7-9H2,1H3,(H,27,28,29)/t14-,15-,17-,18+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid has a molecular weight of 433.49 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 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-[6-(2-phenylethyl)purin-9-yl]cyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 90934742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).