9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine

C24H33N4O4PS3 — CID 149203236

IUPAC9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine
SMILESC=C(C)[C@H]1CC[C@@]2(C)SP(=S)(OC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)SC2C1
InChIInChI=1S/C24H33N4O4PS3/c1-13(2)15-7-8-24(6)17(9-15)35-33(34,36-24)29-10-16-19-20(32-23(4,5)31-19)22(30-16)28-12-27-18-14(3)25-11-26-21(18)28/h11-12,15-17,19-20,22H,1,7-10H2,2-6H3/t15-,16+,17?,19+,20+,22+,24+,33?/m0/s1
InChIKeyXFCJHAHNJFPZBH-CCCRXWLISA-N
MW568.73 g/mol
LogP5.78
Rot. Bonds5

About 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine

9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine (PubChem CID 149203236) has the molecular formula C24H33N4O4PS3 and a molecular weight of 568.73 g/mol. Its IUPAC name is 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine.

Molecular Properties

Compound Name9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine
PubChem CID149203236
Molecular FormulaC24H33N4O4PS3
Molecular Weight568.73 g/mol
Exact Mass568.14
IUPAC Name9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine
SMILESC=C(C)[C@H]1CC[C@@]2(C)SP(=S)(OC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)SC2C1
InChIInChI=1S/C24H33N4O4PS3/c1-13(2)15-7-8-24(6)17(9-15)35-33(34,36-24)29-10-16-19-20(32-23(4,5)31-19)22(30-16)28-12-27-18-14(3)25-11-26-21(18)28/h11-12,15-17,19-20,22H,1,7-10H2,2-6H3/t15-,16+,17?,19+,20+,22+,24+,33?/m0/s1
InChIKeyXFCJHAHNJFPZBH-CCCRXWLISA-N
XLogP5.78
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine?
The IUPAC name of 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine (CID 149203236) is 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine.
What is the SMILES notation for 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine?
The canonical SMILES for 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine is C=C(C)[C@H]1CC[C@@]2(C)SP(=S)(OC[C@H]3O[C@@H](n4cnc5c(C)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)SC2C1.
What is the InChIKey of 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine?
The InChIKey is XFCJHAHNJFPZBH-CCCRXWLISA-N. The full InChI is InChI=1S/C24H33N4O4PS3/c1-13(2)15-7-8-24(6)17(9-15)35-33(34,36-24)29-10-16-19-20(32-23(4,5)31-19)22(30-16)28-12-27-18-14(3)25-11-26-21(18)28/h11-12,15-17,19-20,22H,1,7-10H2,2-6H3/t15-,16+,17?,19+,20+,22+,24+,33?/m0/s1.
What are the key properties of 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine?
9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine has a molecular weight of 568.73 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6R,6aR)-6-[[(5S,7aR)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dithiaphosphol-2-yl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-methylpurine is sourced from PubChem (CID 149203236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).