3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one

C47H43F2N7O14P2S2 — CID 170262361

About 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one

3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one (PubChem CID 170262361) has the molecular formula C47H43F2N7O14P2S2 and a molecular weight of 1093.97 g/mol. Its IUPAC name is 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
• PubChem CID: 170262361
• Molecular Formula: C47H43F2N7O14P2S2
• Molecular Weight: 1093.97 g/mol
• Exact Mass: 1093.18
• IUPAC Name: 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
• SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(C(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](COP(=O)(SCc4ccc(C(=O)c5ccc(O)cc5)cc4)O[C@H]2[C@H]1F)O[C@H]3N1C=CC(O)NC1=O
• InChI: InChI=1S/C47H43F2N7O14P2S2/c48-36-33-19-65-71(63,73-21-25-1-5-27(6-2-25)39(60)29-9-13-31(57)14-10-29)69-41-34(68-45(37(41)49)56-24-53-38-43(50)51-23-52-44(38)56)20-66-72(64,70-42(36)46(67-33)55-18-17-35(59)54-47(55)62)74-22-26-3-7-28(8-4-26)40(61)30-11-15-32(58)16-12-30/h1-18,23-24,33-37,41-42,45-46,57-59H,19-22H2,(H,54,62)(H2,50,51,52)/t33-,34-,35?,36-,37-,41-,42-,45-,46-,71?,72?/m1/s1
• InChIKey: UKLIJHIMYQCGPY-AYQAKQGMSA-N
• XLogP: 7.34
• TPSA: 286.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.97
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?

The IUPAC name of 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one (CID 170262361) is 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one.

What is the SMILES notation for 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?

The canonical SMILES for 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one is Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(SCc3ccc(C(=O)c4ccc(O)cc4)cc3)O[C@@H]3[C@H](F)[C@@H](COP(=O)(SCc4ccc(C(=O)c5ccc(O)cc5)cc4)O[C@H]2[C@H]1F)O[C@H]3N1C=CC(O)NC1=O.

What is the InChIKey of 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?

The InChIKey is UKLIJHIMYQCGPY-AYQAKQGMSA-N. The full InChI is InChI=1S/C47H43F2N7O14P2S2/c48-36-33-19-65-71(63,73-21-25-1-5-27(6-2-25)39(60)29-9-13-31(57)14-10-29)69-41-34(68-45(37(41)49)56-24-53-38-43(50)51-23-52-44(38)56)20-66-72(64,70-42(36)46(67-33)55-18-17-35(59)54-47(55)62)74-22-26-3-7-28(8-4-26)40(61)30-11-15-32(58)16-12-30/h1-18,23-24,33-37,41-42,45-46,57-59H,19-22H2,(H,54,62)(H2,50,51,52)/t33-,34-,35?,36-,37-,41-,42-,45-,46-,71?,72?/m1/s1.

What are the key properties of 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one?

3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one has a molecular weight of 1093.97 g/mol, XLogP of 7.34, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,6R,8R,9R,10R,15R,17R,18R)-8-(6-aminopurin-9-yl)-9,18-difluoro-3,12-bis[[4-(4-hydroxybenzoyl)phenyl]methylsulfanyl]-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 170262361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).