2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

C18H30N5O5PS3Si — CID 152712704

About 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 152712704) has the molecular formula C18H30N5O5PS3Si and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• PubChem CID: 152712704
• Molecular Formula: C18H30N5O5PS3Si
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP1(=S)SCCS1
• InChI: InChI=1S/C18H30N5O5PS3Si/c1-18(2,3)33(4,5)28-13-10(8-26-29(30)31-6-7-32-29)27-16(12(13)24)23-9-20-11-14(23)21-17(19)22-15(11)25/h9-10,12-13,16,24H,6-8H2,1-5H3,(H3,19,21,22,25)/t10-,12-,13-,16-/m1/s1
• InChIKey: ZTYDVPBTFGXRTO-XNIJJKJLSA-N
• XLogP: 3.07
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 152712704) is 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP1(=S)SCCS1.

What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

The InChIKey is ZTYDVPBTFGXRTO-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H30N5O5PS3Si/c1-18(2,3)33(4,5)28-13-10(8-26-29(30)31-6-7-32-29)27-16(12(13)24)23-9-20-11-14(23)21-17(19)22-15(11)25/h9-10,12-13,16,24H,6-8H2,1-5H3,(H3,19,21,22,25)/t10-,12-,13-,16-/m1/s1.

What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one?

2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 551.73 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 152712704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).