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

C33H30Cl2N4O7 — CID 135307465

IUPAC[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1c(CCO)cn2[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/C33H30Cl2N4O7/c1-44-38-30-25-22(13-14-40)16-39(31(25)37-17-36-30)32-27(42)26(41)29(45-32)28(21-11-12-23(34)24(35)15-21)46-33(43)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,15-17,26-29,32,40-42H,13-14H2,1H3,(H,36,37,38)/t26-,27+,28+,29-,32+/m0/s1
InChIKeyISRKKBTZSUHICV-WSRRRALBSA-N
MW665.53 g/mol
LogP5.13
Rot. Bonds10

About [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (PubChem CID 135307465) has the molecular formula C33H30Cl2N4O7 and a molecular weight of 665.53 g/mol. Its IUPAC name is [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
PubChem CID135307465
Molecular FormulaC33H30Cl2N4O7
Molecular Weight665.53 g/mol
Exact Mass664.15
IUPAC Name[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1c(CCO)cn2[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/C33H30Cl2N4O7/c1-44-38-30-25-22(13-14-40)16-39(31(25)37-17-36-30)32-27(42)26(41)29(45-32)28(21-11-12-23(34)24(35)15-21)46-33(43)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,15-17,26-29,32,40-42H,13-14H2,1H3,(H,36,37,38)/t26-,27+,28+,29-,32+/m0/s1
InChIKeyISRKKBTZSUHICV-WSRRRALBSA-N
XLogP5.13
TPSA148.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.53
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate (CID 135307465) is [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is CONc1ncnc2c1c(CCO)cn2[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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate?
The InChIKey is ISRKKBTZSUHICV-WSRRRALBSA-N. The full InChI is InChI=1S/C33H30Cl2N4O7/c1-44-38-30-25-22(13-14-40)16-39(31(25)37-17-36-30)32-27(42)26(41)29(45-32)28(21-11-12-23(34)24(35)15-21)46-33(43)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-12,15-17,26-29,32,40-42H,13-14H2,1H3,(H,36,37,38)/t26-,27+,28+,29-,32+/m0/s1.
What are the key properties of [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-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-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate has a molecular weight of 665.53 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(3,4-dichlorophenyl)-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[5-(2-hydroxyethyl)-4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).