(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol

C23H28N10O7Se2 — CID 158090773

IUPAC(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol
SMILESC[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.C[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(=O)OC12
InChIInChI=1S/C12H13N5O4Se.C11H15N5O3Se/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7?,8+,11-/m11/s1
InChIKeyFOBNPBLTDAQQSP-HSAHDXAASA-N
MW714.46 g/mol
LogP-0.42
Rot. Bonds6

About (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol

(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol (PubChem CID 158090773) has the molecular formula C23H28N10O7Se2 and a molecular weight of 714.46 g/mol. Its IUPAC name is (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol
PubChem CID158090773
Molecular FormulaC23H28N10O7Se2
Molecular Weight714.46 g/mol
Exact Mass716.05
IUPAC Name(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol
SMILESC[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.C[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(=O)OC12
InChIInChI=1S/C12H13N5O4Se.C11H15N5O3Se/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7?,8+,11-/m11/s1
InChIKeyFOBNPBLTDAQQSP-HSAHDXAASA-N
XLogP-0.42
TPSA233.69 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.46
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(3aR,4R,6S,6aS)-4-(6-aminopurin-9-yl)-6-(methylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 158692683
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(2R)-2-amino-4-[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylselanyl]butanoic acid
CID 140702015
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;chromium
CID 87862906
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrochloride
CID 18755237
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphane
CID 158226828
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol?
The IUPAC name of (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol (CID 158090773) is (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol.
What is the SMILES notation for (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol?
The canonical SMILES for (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol is C[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)C1O.C[Se]C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2OC(=O)OC12.
What is the InChIKey of (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol?
The InChIKey is FOBNPBLTDAQQSP-HSAHDXAASA-N. The full InChI is InChI=1S/C12H13N5O4Se.C11H15N5O3Se/c1-22-2-5-7-8(21-12(18)20-7)11(19-5)17-4-16-6-9(13)14-3-15-10(6)17;1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11H,2H2,1H3,(H2,13,14,15);3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t2*5-,7?,8+,11-/m11/s1.
What are the key properties of (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol?
(3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol has a molecular weight of 714.46 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S)-4-(6-aminopurin-9-yl)-6-(methylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one;(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(methylselanylmethyl)oxolane-3,4-diol is sourced from PubChem (CID 158090773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).