2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate

C19H25N7O6S — CID 175270030

IUPAC2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate
SMILESCc1ccc(CNc2ncnc3c2nnn3[C@H]2C[C@@H](OCCOS(N)(=O)=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H25N7O6S/c1-11-2-4-12(5-3-11)9-21-18-15-19(23-10-22-18)26(25-24-15)13-8-14(17(28)16(13)27)31-6-7-32-33(20,29)30/h2-5,10,13-14,16-17,27-28H,6-9H2,1H3,(H2,20,29,30)(H,21,22,23)/t13-,14+,16+,17-/m0/s1
InChIKeyVHURNVQXVDUKCD-ABFRBSLYSA-N
MW479.52 g/mol
LogP-0.59
Rot. Bonds9

About 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate

2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate (PubChem CID 175270030) has the molecular formula C19H25N7O6S and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate.

Molecular Properties

Compound Name2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate
PubChem CID175270030
Molecular FormulaC19H25N7O6S
Molecular Weight479.52 g/mol
Exact Mass479.16
IUPAC Name2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate
SMILESCc1ccc(CNc2ncnc3c2nnn3[C@H]2C[C@@H](OCCOS(N)(=O)=O)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C19H25N7O6S/c1-11-2-4-12(5-3-11)9-21-18-15-19(23-10-22-18)26(25-24-15)13-8-14(17(28)16(13)27)31-6-7-32-33(20,29)30/h2-5,10,13-14,16-17,27-28H,6-9H2,1H3,(H2,20,29,30)(H,21,22,23)/t13-,14+,16+,17-/m0/s1
InChIKeyVHURNVQXVDUKCD-ABFRBSLYSA-N
XLogP-0.59
TPSA187.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.52
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-5-[6-(benzylamino)purin-9-yl]-3-hydroxyoxolan-2-yl]methyl sulfamate
CID 121440976
(2R,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methylphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 130310808
3-ethyl-N-[(4-methoxyphenyl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 7584420
(1S,2R,3R,5S)-3-amino-5-[6-(benzylamino)purin-9-yl]cyclopentane-1,2-diol
CID 110154351
N'-[5-amino-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19150282
N-[(4-aminophenyl)methyl]-3-benzyltriazolo[4,5-d]pyrimidin-7-amine
CID 10758894
9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
4-N-(1-adamantyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143479
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
7-methyl-6-(4-methylphenyl)-N-[(4-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080870
[(1S,2R,3S)-1-[4-[(4-chlorophenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 88548372
3-[7-[[2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 123698754

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate?
The IUPAC name of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate (CID 175270030) is 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate.
What is the SMILES notation for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate?
The canonical SMILES for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate is Cc1ccc(CNc2ncnc3c2nnn3[C@H]2C[C@@H](OCCOS(N)(=O)=O)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate?
The InChIKey is VHURNVQXVDUKCD-ABFRBSLYSA-N. The full InChI is InChI=1S/C19H25N7O6S/c1-11-2-4-12(5-3-11)9-21-18-15-19(23-10-22-18)26(25-24-15)13-8-14(17(28)16(13)27)31-6-7-32-33(20,29)30/h2-5,10,13-14,16-17,27-28H,6-9H2,1H3,(H2,20,29,30)(H,21,22,23)/t13-,14+,16+,17-/m0/s1.
What are the key properties of 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate?
2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate has a molecular weight of 479.52 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3R,4S)-2,3-dihydroxy-4-[7-[(4-methylphenyl)methylamino]triazolo[4,5-d]pyrimidin-3-yl]cyclopentyl]oxyethyl sulfamate is sourced from PubChem (CID 175270030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).