(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C20H19N5O3 — CID 70684947

IUPAC(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C20H19N5O3/c1-28-24-19-15-20(23-14(22-19)8-7-11-5-3-2-4-6-11)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1
InChIKeyBLFOHLWQFMLDAJ-NFIDOXACSA-N
MW377.40 g/mol
LogP1.11
Rot. Bonds3

About (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 70684947) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID70684947
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C20H19N5O3/c1-28-24-19-15-20(23-14(22-19)8-7-11-5-3-2-4-6-11)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1
InChIKeyBLFOHLWQFMLDAJ-NFIDOXACSA-N
XLogP1.11
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-[2-(4-methylphenyl)ethynyl]purin-9-yl]oxolan-2-yl]-N-ethylformamide
CID 87662483
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118707152
(1R,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-[2-(3-methylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 155555123
2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 146025653
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 161260225
4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146025656
(1R,2S,3R,4S,5R)-5-[6-(cyclobutylamino)-2-[2-(furan-2-yl)ethynyl]purin-9-yl]-3,4-dihydroxy-N-methylbicyclo[4.1.0]heptane-2-carboxamide
CID 134482755
(1R,2R,3S,4R,5S)-4-[2-chloro-6-[(2-cyclopropylphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 88959674
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(methoxyamino)-2-(2-pyridin-2-ylethynyl)purin-9-yl]oxolan-2-yl]acetamide
CID 20810140
(1R,2R,3S,4S,5S)-4-[2-chloro-6-[(2-hydroxy-5-methoxyphenyl)methylamino]purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
CID 44632794
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 137455039
(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426957

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 70684947) is (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is CONc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is BLFOHLWQFMLDAJ-NFIDOXACSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-28-24-19-15-20(23-14(22-19)8-7-11-5-3-2-4-6-11)25(10-21-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,22,23,24)/t12-,13+,16+,17+,18-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 377.40 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[6-(methoxyamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 70684947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).