(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol

C19H30N5O7PS2 — CID 118983187

About (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol

(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 118983187) has the molecular formula C19H30N5O7PS2 and a molecular weight of 535.59 g/mol. Its IUPAC name is (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 118983187
• Molecular Formula: C19H30N5O7PS2
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.13
• IUPAC Name: (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCCSSC(C)(C)C)O[C@H]2[C@@]1(C)O
• InChI: InChI=1S/C19H30N5O7PS2/c1-6-27-15-12-14(22-17(20)23-15)24(10-21-12)16-19(5,25)13-11(30-16)9-29-32(26,31-13)28-7-8-33-34-18(2,3)4/h10-11,13,16,25H,6-9H2,1-5H3,(H2,20,22,23)/t11-,13-,16-,19-,32-/m1/s1
• InChIKey: DNPIBIXJYHHSHS-NEPUOUQKSA-N
• XLogP: 3.18
• TPSA: 153.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 118983187) is (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCCSSC(C)(C)C)O[C@H]2[C@@]1(C)O.

What is the InChIKey of (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is DNPIBIXJYHHSHS-NEPUOUQKSA-N. The full InChI is InChI=1S/C19H30N5O7PS2/c1-6-27-15-12-14(22-17(20)23-15)24(10-21-12)16-19(5,25)13-11(30-16)9-29-32(26,31-13)28-7-8-33-34-18(2,3)4/h10-11,13,16,25H,6-9H2,1-5H3,(H2,20,22,23)/t11-,13-,16-,19-,32-/m1/s1.

What are the key properties of (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 535.59 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-2-[2-(tert-butyldisulfanyl)ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 118983187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).