[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate

C31H26Cl2N4O6 — CID 135307485

IUPAC[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H26Cl2N4O6/c1-41-36-28-21-13-14-37(29(21)35-16-34-28)30-25(39)24(38)27(42-30)26(20-11-12-22(32)23(33)15-20)43-31(40)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24-27,30,38-39H,1H3,(H,34,35,36)/t24-,25+,26+,27-,30+/m0/s1
InChIKeyKELFJLRRXXXVNX-JQZLSKBLSA-N
MW621.48 g/mol
LogP5.60
Rot. Bonds8

About [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate

[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 135307485) has the molecular formula C31H26Cl2N4O6 and a molecular weight of 621.48 g/mol. Its IUPAC name is [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
PubChem CID135307485
Molecular FormulaC31H26Cl2N4O6
Molecular Weight621.48 g/mol
Exact Mass620.12
IUPAC Name[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C31H26Cl2N4O6/c1-41-36-28-21-13-14-37(29(21)35-16-34-28)30-25(39)24(38)27(42-30)26(20-11-12-22(32)23(33)15-20)43-31(40)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24-27,30,38-39H,1H3,(H,34,35,36)/t24-,25+,26+,27-,30+/m0/s1
InChIKeyKELFJLRRXXXVNX-JQZLSKBLSA-N
XLogP5.60
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.48
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?
The IUPAC name of [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (CID 135307485) is [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate.
What is the SMILES notation for [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?
The canonical SMILES for [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is CONc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)c(Cl)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?
The InChIKey is KELFJLRRXXXVNX-JQZLSKBLSA-N. The full InChI is InChI=1S/C31H26Cl2N4O6/c1-41-36-28-21-13-14-37(29(21)35-16-34-28)30-25(39)24(38)27(42-30)26(20-11-12-22(32)23(33)15-20)43-31(40)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-16,24-27,30,38-39H,1H3,(H,34,35,36)/t24-,25+,26+,27-,30+/m0/s1.
What are the key properties of [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?
[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 621.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).