(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride

C19H21Cl3N4O4 — CID 155169774

IUPAC(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
SMILESCONc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C19H20Cl2N4O4.ClH/c1-29-24-18-10-4-5-25(19(10)23-8-22-18)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;/h2-6,8,11,14-17,26-28H,7H2,1H3,(H,22,23,24);1H/t11-,14-,15?,16-,17+;/m1./s1
InChIKeyNLFMYJWKFNQZCA-FEUCPZAXSA-N
MW475.76 g/mol
LogP3.15
Rot. Bonds5

About (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride

(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride (PubChem CID 155169774) has the molecular formula C19H21Cl3N4O4 and a molecular weight of 475.76 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
PubChem CID155169774
Molecular FormulaC19H21Cl3N4O4
Molecular Weight475.76 g/mol
Exact Mass474.06
IUPAC Name(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride
SMILESCONc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.Cl
InChIInChI=1S/C19H20Cl2N4O4.ClH/c1-29-24-18-10-4-5-25(19(10)23-8-22-18)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;/h2-6,8,11,14-17,26-28H,7H2,1H3,(H,22,23,24);1H/t11-,14-,15?,16-,17+;/m1./s1
InChIKeyNLFMYJWKFNQZCA-FEUCPZAXSA-N
XLogP3.15
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.76
LogP ≤ 53.15
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

(2R,3S,4R,5R)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479651
[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate
CID 135307517
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1,2-diol
CID 135318860
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol
CID 135307629
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479724
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
N-[7-[(1R,2S,3R,4S)-4-[(4-chlorophenyl)-fluoromethyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylprop-2-enamide
CID 142419657
(1S,2R,3R,5R)-3-[amino-(4-chlorophenyl)methyl]-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 135319119
(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;hydrochloride
CID 135307583
(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
(2R,3S,4R,5R)-2-[hydroxy-[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307499
(1S,2R,3R,5R)-3-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[(4E)-4-hydroxyimino-7H-pyrrolo[3,2-c]pyridin-1-yl]cyclopentane-1,2-diol
CID 172952899

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride?
The IUPAC name of (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride (CID 155169774) is (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride.
What is the SMILES notation for (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride?
The canonical SMILES for (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride is CONc1ncnc2c1ccn2[C@@H]1C[C@H](C(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.Cl.
What is the InChIKey of (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride?
The InChIKey is NLFMYJWKFNQZCA-FEUCPZAXSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4.ClH/c1-29-24-18-10-4-5-25(19(10)23-8-22-18)14-7-11(16(27)17(14)28)15(26)9-2-3-12(20)13(21)6-9;/h2-6,8,11,14-17,26-28H,7H2,1H3,(H,22,23,24);1H/t11-,14-,15?,16-,17+;/m1./s1.
What are the key properties of (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride?
(1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride has a molecular weight of 475.76 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol;hydrochloride is sourced from PubChem (CID 155169774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).