1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol

C16H22N4O4 — CID 71230320

IUPAC1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
SMILESCC(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)OC12
InChIInChI=1S/C16H22N4O4/c1-8(21)10-11-16(4,24-15(2,3)23-11)14(22-10)20-6-5-9-12(17)18-7-19-13(9)20/h5-8,10-11,14,21H,1-4H3,(H2,17,18,19)/t8?,10-,11?,14-,16-/m1/s1
InChIKeyTZVRSFUVZQTJEX-MCPPJZNMSA-N
MW334.38 g/mol
LogP1.20
Rot. Bonds2

About 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol

1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol (PubChem CID 71230320) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol.

Molecular Properties

Compound Name1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
PubChem CID71230320
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol
SMILESCC(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)OC12
InChIInChI=1S/C16H22N4O4/c1-8(21)10-11-16(4,24-15(2,3)23-11)14(22-10)20-6-5-9-12(17)18-7-19-13(9)20/h5-8,10-11,14,21H,1-4H3,(H2,17,18,19)/t8?,10-,11?,14-,16-/m1/s1
InChIKeyTZVRSFUVZQTJEX-MCPPJZNMSA-N
XLogP1.20
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol?
The IUPAC name of 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol (CID 71230320) is 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol.
What is the SMILES notation for 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol?
The canonical SMILES for 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol is CC(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@]2(C)OC(C)(C)OC12.
What is the InChIKey of 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol?
The InChIKey is TZVRSFUVZQTJEX-MCPPJZNMSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-8(21)10-11-16(4,24-15(2,3)23-11)14(22-10)20-6-5-9-12(17)18-7-19-13(9)20/h5-8,10-11,14,21H,1-4H3,(H2,17,18,19)/t8?,10-,11?,14-,16-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol?
1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol has a molecular weight of 334.38 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]ethanol is sourced from PubChem (CID 71230320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).