(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C18H20ClN5O3 — CID 155175346

IUPAC(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCNNc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O3/c1-20-23-16-12-6-7-24(17(12)22-9-21-16)18-15(26)14(25)13(27-18)8-10-2-4-11(19)5-3-10/h2-7,9,13-15,18,20,25-26H,8H2,1H3,(H,21,22,23)/t13-,14-,15-,18-/m1/s1
InChIKeyFJQCZZASQWVHSN-ATNYBXOESA-N
MW389.84 g/mol
LogP1.49
Rot. Bonds5

About (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 155175346) has the molecular formula C18H20ClN5O3 and a molecular weight of 389.84 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID155175346
Molecular FormulaC18H20ClN5O3
Molecular Weight389.84 g/mol
Exact Mass389.13
IUPAC Name(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCNNc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C18H20ClN5O3/c1-20-23-16-12-6-7-24(17(12)22-9-21-16)18-15(26)14(25)13(27-18)8-10-2-4-11(19)5-3-10/h2-7,9,13-15,18,20,25-26H,8H2,1H3,(H,21,22,23)/t13-,14-,15-,18-/m1/s1
InChIKeyFJQCZZASQWVHSN-ATNYBXOESA-N
XLogP1.49
TPSA104.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5S)-2-(4-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 92534365
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
O-methyl N-[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioate
CID 142419840
[7-[(2R,3R,4S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]carbamothioic S-acid
CID 135317035
[(2R,4S,5R)-5-[4-(benzylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 118261046
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
CID 137479691
CID 161305232
CID 161305232
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,4R,5R)-2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307604
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479665

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 155175346) is (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is CNNc1ncnc2c1ccn2[C@@H]1O[C@H](Cc2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is FJQCZZASQWVHSN-ATNYBXOESA-N. The full InChI is InChI=1S/C18H20ClN5O3/c1-20-23-16-12-6-7-24(17(12)22-9-21-16)18-15(26)14(25)13(27-18)8-10-2-4-11(19)5-3-10/h2-7,9,13-15,18,20,25-26H,8H2,1H3,(H,21,22,23)/t13-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 389.84 g/mol, XLogP of 1.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(4-chlorophenyl)methyl]-5-[4-(2-methylhydrazinyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 155175346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).