(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

C20H22Cl2N4O5 — CID 135307510

IUPAC(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
SMILESCCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22Cl2N4O5/c1-3-30-25-17-11-6-7-26(18(11)24-9-23-17)19-15(28)14(27)16(31-19)20(2,29)10-4-5-12(21)13(22)8-10/h4-9,14-16,19,27-29H,3H2,1-2H3,(H,23,24,25)/t14-,15+,16-,19+,20+/m0/s1
InChIKeyQSWFOYVXGNRPRC-HRYJEPKJSA-N
MW469.33 g/mol
LogP2.63
Rot. Bonds6

About (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

(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 (PubChem CID 135307510) has the molecular formula C20H22Cl2N4O5 and a molecular weight of 469.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135307510
Molecular FormulaC20H22Cl2N4O5
Molecular Weight469.33 g/mol
Exact Mass468.10
IUPAC Name(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
SMILESCCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@](C)(O)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22Cl2N4O5/c1-3-30-25-17-11-6-7-26(18(11)24-9-23-17)19-15(28)14(27)16(31-19)20(2,29)10-4-5-12(21)13(22)8-10/h4-9,14-16,19,27-29H,3H2,1-2H3,(H,23,24,25)/t14-,15+,16-,19+,20+/m0/s1
InChIKeyQSWFOYVXGNRPRC-HRYJEPKJSA-N
XLogP2.63
TPSA121.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.33
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCONc1ncnc2c1ccn2[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-[(1R)-1-(3,4-dichlorophenyl)-1-hydroxyethyl]-5-[4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol?
The InChIKey is QSWFOYVXGNRPRC-HRYJEPKJSA-N. The full InChI is InChI=1S/C20H22Cl2N4O5/c1-3-30-25-17-11-6-7-26(18(11)24-9-23-17)19-15(28)14(27)16(31-19)20(2,29)10-4-5-12(21)13(22)8-10/h4-9,14-16,19,27-29H,3H2,1-2H3,(H,23,24,25)/t14-,15+,16-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.33 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135307510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).