[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

C13H20N6O7S — CID 58296216

IUPAC[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESCOCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O7S/c1-24-3-2-15-11-8-12(17-5-16-11)19(6-18-8)13-10(21)9(20)7(26-13)4-25-27(14,22)23/h5-7,9-10,13,20-21H,2-4H2,1H3,(H2,14,22,23)(H,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyGXDYGOIXRRTAKV-QYVSTXNMSA-N
MW404.41 g/mol
LogP-2.28
Rot. Bonds8

About [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (PubChem CID 58296216) has the molecular formula C13H20N6O7S and a molecular weight of 404.41 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
PubChem CID58296216
Molecular FormulaC13H20N6O7S
Molecular Weight404.41 g/mol
Exact Mass404.11
IUPAC Name[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
SMILESCOCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N6O7S/c1-24-3-2-15-11-8-12(17-5-16-11)19(6-18-8)13-10(21)9(20)7(26-13)4-25-27(14,22)23/h5-7,9-10,13,20-21H,2-4H2,1H3,(H2,14,22,23)(H,15,16,17)/t7-,9-,10-,13-/m1/s1
InChIKeyGXDYGOIXRRTAKV-QYVSTXNMSA-N
XLogP-2.28
TPSA183.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 5-2.28
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

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pyridin-2-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 170721879
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
[(2R,3S,4R,5R)-5-[6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053208
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-3-enylamino)purin-9-yl]oxolan-2-yl]methyl phosphate
CID 154704572
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
(2R,3S,5S)-2-[6-(2-aminoethylamino)purin-9-yl]-5-(iodomethyl)oxolane-3,4-diol
CID 172538583
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
sodium;[(2R,3S,4R,5R)-5-[6-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 175677371
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 25053141
N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(2-methoxyethoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 70020729

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate (CID 58296216) is [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is COCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
The InChIKey is GXDYGOIXRRTAKV-QYVSTXNMSA-N. The full InChI is InChI=1S/C13H20N6O7S/c1-24-3-2-15-11-8-12(17-5-16-11)19(6-18-8)13-10(21)9(20)7(26-13)4-25-27(14,22)23/h5-7,9-10,13,20-21H,2-4H2,1H3,(H2,14,22,23)(H,15,16,17)/t7-,9-,10-,13-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate?
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate has a molecular weight of 404.41 g/mol, XLogP of -2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(2-methoxyethylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate is sourced from PubChem (CID 58296216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).