3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one

C23H22N4O6S — CID 54581031

IUPAC3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4ccccc4oc3=O)nc3cncnc31)O[C@@H]2CO
InChIInChI=1S/C23H22N4O6S/c1-23(2)32-17-16(9-28)30-20(18(17)33-23)27-19-14(8-24-11-25-19)26-22(27)34-10-13-7-12-5-3-4-6-15(12)31-21(13)29/h3-8,11,16-18,20,28H,9-10H2,1-2H3/t16-,17+,18+,20-/m1/s1
InChIKeySFPGDKXKCUKWHG-DOADOZAASA-N
MW482.52 g/mol
LogP2.63
Rot. Bonds5

About 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one

3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one (PubChem CID 54581031) has the molecular formula C23H22N4O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one
PubChem CID54581031
Molecular FormulaC23H22N4O6S
Molecular Weight482.52 g/mol
Exact Mass482.13
IUPAC Name3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4ccccc4oc3=O)nc3cncnc31)O[C@@H]2CO
InChIInChI=1S/C23H22N4O6S/c1-23(2)32-17-16(9-28)30-20(18(17)33-23)27-19-14(8-24-11-25-19)26-22(27)34-10-13-7-12-5-3-4-6-15(12)31-21(13)29/h3-8,11,16-18,20,28H,9-10H2,1-2H3/t16-,17+,18+,20-/m1/s1
InChIKeySFPGDKXKCUKWHG-DOADOZAASA-N
XLogP2.63
TPSA121.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one?
The IUPAC name of 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one (CID 54581031) is 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one?
The canonical SMILES for 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](n1c(SCc3cc4ccccc4oc3=O)nc3cncnc31)O[C@@H]2CO.
What is the InChIKey of 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one?
The InChIKey is SFPGDKXKCUKWHG-DOADOZAASA-N. The full InChI is InChI=1S/C23H22N4O6S/c1-23(2)32-17-16(9-28)30-20(18(17)33-23)27-19-14(8-24-11-25-19)26-22(27)34-10-13-7-12-5-3-4-6-15(12)31-21(13)29/h3-8,11,16-18,20,28H,9-10H2,1-2H3/t16-,17+,18+,20-/m1/s1.
What are the key properties of 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one?
3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one has a molecular weight of 482.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-[(3aS,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-8-yl]sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 54581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).