[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate

C32H29ClN4O5 — CID 135307517

IUPAC[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1ccn2[C@@H]1C[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H29ClN4O5/c1-41-36-30-24-15-16-37(31(24)35-18-34-30)26-17-25(27(38)28(26)39)29(21-11-13-23(33)14-12-21)42-32(40)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-16,18,25-29,38-39H,17H2,1H3,(H,34,35,36)/t25-,26+,27+,28-,29?/m0/s1
InChIKeyMOLGGBFBDBSOQJ-VOTWOKPGSA-N
MW585.06 g/mol
LogP5.61
Rot. Bonds8

About [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate

[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate (PubChem CID 135307517) has the molecular formula C32H29ClN4O5 and a molecular weight of 585.06 g/mol. Its IUPAC name is [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate
PubChem CID135307517
Molecular FormulaC32H29ClN4O5
Molecular Weight585.06 g/mol
Exact Mass584.18
IUPAC Name[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate
SMILESCONc1ncnc2c1ccn2[C@@H]1C[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C32H29ClN4O5/c1-41-36-30-24-15-16-37(31(24)35-18-34-30)26-17-25(27(38)28(26)39)29(21-11-13-23(33)14-12-21)42-32(40)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-16,18,25-29,38-39H,17H2,1H3,(H,34,35,36)/t25-,26+,27+,28-,29?/m0/s1
InChIKeyMOLGGBFBDBSOQJ-VOTWOKPGSA-N
XLogP5.61
TPSA118.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate?
The IUPAC name of [(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) is [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate.
What is the SMILES notation for [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate?
The canonical SMILES for [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate is CONc1ncnc2c1ccn2[C@@H]1C[C@H](C(OC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate?
The InChIKey is MOLGGBFBDBSOQJ-VOTWOKPGSA-N. The full InChI is InChI=1S/C32H29ClN4O5/c1-41-36-30-24-15-16-37(31(24)35-18-34-30)26-17-25(27(38)28(26)39)29(21-11-13-23(33)14-12-21)42-32(40)22-9-7-20(8-10-22)19-5-3-2-4-6-19/h2-16,18,25-29,38-39H,17H2,1H3,(H,34,35,36)/t25-,26+,27+,28-,29?/m0/s1.
What are the key properties of [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate?
[(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate has a molecular weight of 585.06 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl] 4-phenylbenzoate is sourced from PubChem (CID 135307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).