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

C22H36N5O5PS3Si — CID 153444225

IUPACN-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OP3(=S)SCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C22H36N5O5PS3Si/c1-13(2)19(28)25-21-24-18-17(20(29)26-21)23-12-27(18)16-10-14(32-33(34)35-8-9-36-33)15(31-16)11-30-37(6,7)22(3,4)5/h12-16H,8-11H2,1-7H3,(H2,24,25,26,28,29)/t14-,15+,16+/m0/s1
InChIKeyCDIFXNOALRSHDJ-ARFHVFGLSA-N
MW605.82 g/mol
LogP5.11
Rot. Bonds8

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

N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (PubChem CID 153444225) has the molecular formula C22H36N5O5PS3Si and a molecular weight of 605.82 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
PubChem CID153444225
Molecular FormulaC22H36N5O5PS3Si
Molecular Weight605.82 g/mol
Exact Mass605.14
IUPAC NameN-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OP3(=S)SCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1
InChIInChI=1S/C22H36N5O5PS3Si/c1-13(2)19(28)25-21-24-18-17(20(29)26-21)23-12-27(18)16-10-14(32-33(34)35-8-9-36-33)15(31-16)11-30-37(6,7)22(3,4)5/h12-16H,8-11H2,1-7H3,(H2,24,25,26,28,29)/t14-,15+,16+/m0/s1
InChIKeyCDIFXNOALRSHDJ-ARFHVFGLSA-N
XLogP5.11
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.82
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide (CID 153444225) is N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nc2c(ncn2[C@H]2C[C@H](OP3(=S)SCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]1.
What is the InChIKey of N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
The InChIKey is CDIFXNOALRSHDJ-ARFHVFGLSA-N. The full InChI is InChI=1S/C22H36N5O5PS3Si/c1-13(2)19(28)25-21-24-18-17(20(29)26-21)23-12-27(18)16-10-14(32-33(34)35-8-9-36-33)15(31-16)11-30-37(6,7)22(3,4)5/h12-16H,8-11H2,1-7H3,(H2,24,25,26,28,29)/t14-,15+,16+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide has a molecular weight of 605.82 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(2-sulfanylidene-1,3,2λ5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 153444225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).