9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine

C16H16IN5O4 — CID 142714137

IUPAC9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine
SMILESCC1(C)O[C@H]2[C@H](CO[C@H]2n2c(-c3ccco3)nc3c(N)nc(I)nc32)O1
InChIInChI=1S/C16H16IN5O4/c1-16(2)25-8-6-24-14(10(8)26-16)22-12(7-4-3-5-23-7)19-9-11(18)20-15(17)21-13(9)22/h3-5,8,10,14H,6H2,1-2H3,(H2,18,20,21)/t8-,10-,14+/m0/s1
InChIKeyDVGLPZGOWMGKLZ-QEVYDEPDSA-N
MW469.24 g/mol
LogP2.32
Rot. Bonds2

About 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine

9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine (PubChem CID 142714137) has the molecular formula C16H16IN5O4 and a molecular weight of 469.24 g/mol. Its IUPAC name is 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine.

Molecular Properties

Compound Name9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine
PubChem CID142714137
Molecular FormulaC16H16IN5O4
Molecular Weight469.24 g/mol
Exact Mass469.02
IUPAC Name9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine
SMILESCC1(C)O[C@H]2[C@H](CO[C@H]2n2c(-c3ccco3)nc3c(N)nc(I)nc32)O1
InChIInChI=1S/C16H16IN5O4/c1-16(2)25-8-6-24-14(10(8)26-16)22-12(7-4-3-5-23-7)19-9-11(18)20-15(17)21-13(9)22/h3-5,8,10,14H,6H2,1-2H3,(H2,18,20,21)/t8-,10-,14+/m0/s1
InChIKeyDVGLPZGOWMGKLZ-QEVYDEPDSA-N
XLogP2.32
TPSA110.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.24
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine?
The IUPAC name of 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine (CID 142714137) is 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine.
What is the SMILES notation for 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine?
The canonical SMILES for 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine is CC1(C)O[C@H]2[C@H](CO[C@H]2n2c(-c3ccco3)nc3c(N)nc(I)nc32)O1.
What is the InChIKey of 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine?
The InChIKey is DVGLPZGOWMGKLZ-QEVYDEPDSA-N. The full InChI is InChI=1S/C16H16IN5O4/c1-16(2)25-8-6-24-14(10(8)26-16)22-12(7-4-3-5-23-7)19-9-11(18)20-15(17)21-13(9)22/h3-5,8,10,14H,6H2,1-2H3,(H2,18,20,21)/t8-,10-,14+/m0/s1.
What are the key properties of 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine?
9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine has a molecular weight of 469.24 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-(furan-2-yl)-2-iodopurin-6-amine is sourced from PubChem (CID 142714137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).