1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine

C27H43ClN5O6PS — CID 164819912

IUPAC1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OP(=O)(CSC[C@H]1OC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@H]12)OC(C)(C)C
InChIInChI=1S/C27H43ClN5O6PS/c1-25(2,3)38-40(34,39-26(4,5)6)15-41-14-18-19-20(37-27(7,8)36-19)23(35-18)33-22-17(13-29-33)21(31-24(28)32-22)30-16-11-9-10-12-16/h13,16,18-20,23H,9-12,14-15H2,1-8H3,(H,30,31,32)/t18-,19-,20-,23?/m1/s1
InChIKeyNTEGPSYOAQHTIM-HUPTXPHISA-N
MW632.16 g/mol
LogP6.77
Rot. Bonds9

About 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine

1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 164819912) has the molecular formula C27H43ClN5O6PS and a molecular weight of 632.16 g/mol. Its IUPAC name is 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID164819912
Molecular FormulaC27H43ClN5O6PS
Molecular Weight632.16 g/mol
Exact Mass631.24
IUPAC Name1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)OP(=O)(CSC[C@H]1OC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@H]12)OC(C)(C)C
InChIInChI=1S/C27H43ClN5O6PS/c1-25(2,3)38-40(34,39-26(4,5)6)15-41-14-18-19-20(37-27(7,8)36-19)23(35-18)33-22-17(13-29-33)21(31-24(28)32-22)30-16-11-9-10-12-16/h13,16,18-20,23H,9-12,14-15H2,1-8H3,(H,30,31,32)/t18-,19-,20-,23?/m1/s1
InChIKeyNTEGPSYOAQHTIM-HUPTXPHISA-N
XLogP6.77
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.16
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine (CID 164819912) is 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(C)OP(=O)(CSC[C@H]1OC(n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@H]12)OC(C)(C)C.
What is the InChIKey of 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NTEGPSYOAQHTIM-HUPTXPHISA-N. The full InChI is InChI=1S/C27H43ClN5O6PS/c1-25(2,3)38-40(34,39-26(4,5)6)15-41-14-18-19-20(37-27(7,8)36-19)23(35-18)33-22-17(13-29-33)21(31-24(28)32-22)30-16-11-9-10-12-16/h13,16,18-20,23H,9-12,14-15H2,1-8H3,(H,30,31,32)/t18-,19-,20-,23?/m1/s1.
What are the key properties of 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 632.16 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6S,6aS)-6-[bis[(2-methylpropan-2-yl)oxy]phosphorylmethylsulfanylmethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 164819912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).