[(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

C39H37N5O10 — CID 16755077

About [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate

[(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (PubChem CID 16755077) has the molecular formula C39H37N5O10 and a molecular weight of 735.75 g/mol. Its IUPAC name is [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate
• PubChem CID: 16755077
• Molecular Formula: C39H37N5O10
• Molecular Weight: 735.75 g/mol
• Exact Mass: 735.25
• IUPAC Name: [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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](CO)O1
• InChI: InChI=1S/C39H37N5O10/c1-5-13-50-38-33-37(44(17-40-33)28-15-26(49)27(16-45)54-28)42-39(43-38)41-32-31-24-12-11-22-8-6-7-21-9-10-23(30(24)29(21)22)14-25(31)34(51-18(2)46)36(53-20(4)48)35(32)52-19(3)47/h5-12,14,17,26-28,32,34-36,45,49H,1,13,15-16H2,2-4H3,(H,41,42,43)/t26-,27+,28+,32+,34-,35-,36+/m0/s1
• InChIKey: DVKCQQHFPLUMGE-HDOBTIJTSA-N
• XLogP: 4.56
• TPSA: 193.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.75
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate (CID 16755077) is [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-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](CO)O1.

What is the InChIKey of [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate?

The InChIKey is DVKCQQHFPLUMGE-HDOBTIJTSA-N. The full InChI is InChI=1S/C39H37N5O10/c1-5-13-50-38-33-37(44(17-40-33)28-15-26(49)27(16-45)54-28)42-39(43-38)41-32-31-24-12-11-22-8-6-7-21-9-10-23(30(24)29(21)22)14-25(31)34(51-18(2)46)36(53-20(4)48)35(32)52-19(3)47/h5-12,14,17,26-28,32,34-36,45,49H,1,13,15-16H2,2-4H3,(H,41,42,43)/t26-,27+,28+,32+,34-,35-,36+/m0/s1.

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

[(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate has a molecular weight of 735.75 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,8R,9S,10R)-7,8-diacetyloxy-10-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-prop-2-enoxypurin-2-yl]amino]-7,8,9,10-tetrahydrobenzo[a]pyren-9-yl] acetate is sourced from PubChem (CID 16755077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).