(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

C21H23Cl2N3O5 — CID 135316673

IUPAC(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOCCc1ncnc2c1ccn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23Cl2N3O5/c1-21(29,11-3-4-13(22)14(23)9-11)18-16(27)17(28)20(31-18)26-7-5-12-15(6-8-30-2)24-10-25-19(12)26/h3-5,7,9-10,16-18,20,27-29H,6,8H2,1-2H3/t16-,17+,18-,20+,21?/m0/s1
InChIKeyLNBFCMDSDADGQH-MYTGEXCLSA-N
MW468.34 g/mol
LogP2.45
Rot. Bonds6

About (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (PubChem CID 135316673) has the molecular formula C21H23Cl2N3O5 and a molecular weight of 468.34 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
PubChem CID135316673
Molecular FormulaC21H23Cl2N3O5
Molecular Weight468.34 g/mol
Exact Mass467.10
IUPAC Name(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
SMILESCOCCc1ncnc2c1ccn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H23Cl2N3O5/c1-21(29,11-3-4-13(22)14(23)9-11)18-16(27)17(28)20(31-18)26-7-5-12-15(6-8-30-2)24-10-25-19(12)26/h3-5,7,9-10,16-18,20,27-29H,6,8H2,1-2H3/t16-,17+,18-,20+,21?/m0/s1
InChIKeyLNBFCMDSDADGQH-MYTGEXCLSA-N
XLogP2.45
TPSA109.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol with MolForge

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Related Compounds

(2S,3S,4R,5R)-2-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 135307510
2-[1-(4-chloro-3-fluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496833
2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
CID 172874680
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[1-(3,4-difluorophenyl)-1-hydroxyethyl]oxolane-3,4-diol
CID 139538548
(2S,3S,4R,5R)-2-[(1R)-1-(3,4-difluorophenyl)-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 122496783
(2S,3S,4R,5R)-2-[1-(4-chloro-3-methylphenyl)-1-hydroxyethyl]-5-[6-(ethoxyamino)purin-9-yl]oxolane-3,4-diol
CID 155169726
(3R,4S,5R)-2-(hydroxymethyl)-5-[4-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 86576506
(2S,3S,4R,5R)-2-[(1R)-1-[2-(aminomethyl)-4,5-difluorophenyl]-1-hydroxyethyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 135318284
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(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
1-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-(3,4-dichlorophenyl)ethanol
CID 155169688
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[6-(2-methoxyethyl)purin-9-yl]oxolane-3,4-diol
CID 135317196

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol (CID 135316673) is (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is COCCc1ncnc2c1ccn2[C@@H]1O[C@H](C(C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is LNBFCMDSDADGQH-MYTGEXCLSA-N. The full InChI is InChI=1S/C21H23Cl2N3O5/c1-21(29,11-3-4-13(22)14(23)9-11)18-16(27)17(28)20(31-18)26-7-5-12-15(6-8-30-2)24-10-25-19(12)26/h3-5,7,9-10,16-18,20,27-29H,6,8H2,1-2H3/t16-,17+,18-,20+,21?/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol has a molecular weight of 468.34 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol is sourced from PubChem (CID 135316673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).