[(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

C60H55N5O12 — CID 16753620

About [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

[(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (PubChem CID 16753620) has the molecular formula C60H55N5O12 and a molecular weight of 1038.12 g/mol. Its IUPAC name is [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

Molecular Properties

• Compound Name: [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
• PubChem CID: 16753620
• Molecular Formula: C60H55N5O12
• Molecular Weight: 1038.12 g/mol
• Exact Mass: 1037.38
• IUPAC Name: [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
• SMILES: C=CCOc1nc(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1
• InChI: InChI=1S/C60H55N5O12/c1-7-28-72-58-53-57(65(32-61-53)48-30-46(69)47(77-48)31-73-60(39-14-9-8-10-15-39,40-19-23-42(70-5)24-20-40)41-21-25-43(71-6)26-22-41)63-59(64-58)62-52-51-44-27-18-37-13-11-12-36-16-17-38(50(44)49(36)37)29-45(51)54(74-33(2)66)56(76-35(4)68)55(52)75-34(3)67/h7-27,29,32,46-48,52,54-56,69H,1,28,30-31H2,2-6H3,(H,62,63,64)/t46-,47+,48+,52-,54-,55-,56+/m0/s1
• InChIKey: CNNLTESYWQKUNC-GJNUYOJGSA-N
• XLogP: 9.60
• TPSA: 200.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.12
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The IUPAC name of [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (CID 16753620) is [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate.

What is the SMILES notation for [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The canonical SMILES for [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is C=CCOc1nc(N[C@H]2c3c(cc4ccc5cccc6ccc3c4c56)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1.

What is the InChIKey of [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The InChIKey is CNNLTESYWQKUNC-GJNUYOJGSA-N. The full InChI is InChI=1S/C60H55N5O12/c1-7-28-72-58-53-57(65(32-61-53)48-30-46(69)47(77-48)31-73-60(39-14-9-8-10-15-39,40-19-23-42(70-5)24-20-40)41-21-25-43(71-6)26-22-41)63-59(64-58)62-52-51-44-27-18-37-13-11-12-36-16-17-38(50(44)49(36)37)29-45(51)54(74-33(2)66)56(76-35(4)68)55(52)75-34(3)67/h7-27,29,32,46-48,52,54-56,69H,1,28,30-31H2,2-6H3,(H,62,63,64)/t46-,47+,48+,52-,54-,55-,56+/m0/s1.

What are the key properties of [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

[(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate has a molecular weight of 1038.12 g/mol, XLogP of 9.60, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8R,9S,10S)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is sourced from PubChem (CID 16753620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).