N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine

C36H61N6O7PSSi — CID 56934602

IUPACN-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine
SMILESCCCC(=O)Nc1ncnc2c1nc(-c1ccco1)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.CCCCN(CCCC)CCCC
InChIInChI=1S/C24H34N5O7PSSi.C12H27N/c1-7-9-16(30)27-20-17-22(26-13-25-20)29(21(28-17)14-10-8-11-32-14)23-19(36-39(5,6)24(2,3)4)18-15(34-23)12-33-37(31,38)35-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h8,10-11,13,15,18-19,23H,7,9,12H2,1-6H3,(H,31,38)(H,25,26,27,30);4-12H2,1-3H3/t15-,18-,19-,23-,37?;/m1./s1
InChIKeyLKMDESXYWKZKOF-QIUVYEPWSA-N
MW781.05 g/mol
LogP8.43
Rot. Bonds16

About N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine

N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine (PubChem CID 56934602) has the molecular formula C36H61N6O7PSSi and a molecular weight of 781.05 g/mol. Its IUPAC name is N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine.

Molecular Properties

Compound NameN-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine
PubChem CID56934602
Molecular FormulaC36H61N6O7PSSi
Molecular Weight781.05 g/mol
Exact Mass780.38
IUPAC NameN-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine
SMILESCCCC(=O)Nc1ncnc2c1nc(-c1ccco1)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.CCCCN(CCCC)CCCC
InChIInChI=1S/C24H34N5O7PSSi.C12H27N/c1-7-9-16(30)27-20-17-22(26-13-25-20)29(21(28-17)14-10-8-11-32-14)23-19(36-39(5,6)24(2,3)4)18-15(34-23)12-33-37(31,38)35-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h8,10-11,13,15,18-19,23H,7,9,12H2,1-6H3,(H,31,38)(H,25,26,27,30);4-12H2,1-3H3/t15-,18-,19-,23-,37?;/m1./s1
InChIKeyLKMDESXYWKZKOF-QIUVYEPWSA-N
XLogP8.43
TPSA146.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.05
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine?
The IUPAC name of N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine (CID 56934602) is N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine.
What is the SMILES notation for N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine?
The canonical SMILES for N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine is CCCC(=O)Nc1ncnc2c1nc(-c1ccco1)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@H]2[C@H]1O[Si](C)(C)C(C)(C)C.CCCCN(CCCC)CCCC.
What is the InChIKey of N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine?
The InChIKey is LKMDESXYWKZKOF-QIUVYEPWSA-N. The full InChI is InChI=1S/C24H34N5O7PSSi.C12H27N/c1-7-9-16(30)27-20-17-22(26-13-25-20)29(21(28-17)14-10-8-11-32-14)23-19(36-39(5,6)24(2,3)4)18-15(34-23)12-33-37(31,38)35-18;1-4-7-10-13(11-8-5-2)12-9-6-3/h8,10-11,13,15,18-19,23H,7,9,12H2,1-6H3,(H,31,38)(H,25,26,27,30);4-12H2,1-3H3/t15-,18-,19-,23-,37?;/m1./s1.
What are the key properties of N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine?
N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine has a molecular weight of 781.05 g/mol, XLogP of 8.43, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4aR,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-8-(furan-2-yl)purin-6-yl]butanamide;N,N-dibutylbutan-1-amine is sourced from PubChem (CID 56934602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).