9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one

C13H17N4O5+ — CID 135590409

IUPAC9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@@H]2[n+]1c[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/p+1/t6-,8+,9+,12-/m0/s1
InChIKeyLIEKLUBCIPVWQD-YWZCALJYSA-O
MW309.30 g/mol
LogP-1.05
Rot. Bonds2

About 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one

9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one (PubChem CID 135590409) has the molecular formula C13H17N4O5+ and a molecular weight of 309.30 g/mol. Its IUPAC name is 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one.

Molecular Properties

Compound Name9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one
PubChem CID135590409
Molecular FormulaC13H17N4O5+
Molecular Weight309.30 g/mol
Exact Mass309.12
IUPAC Name9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@@H]2[n+]1c[nH]c2c(=O)[nH]cnc21
InChIInChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/p+1/t6-,8+,9+,12-/m0/s1
InChIKeyLIEKLUBCIPVWQD-YWZCALJYSA-O
XLogP-1.05
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-[(1S,4R)-4-(hydroxymethyl)cyclobut-2-en-1-yl]-1,7-dihydropurin-9-ium-6-one
CID 135508718
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-6-thione
CID 51404017
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-carboxylic acid
CID 175980960
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyridin-1-ium-3-carboxamide
CID 126525071
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3H-purine-2,6-dione
CID 66649260
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propan-2-yloxolan-2-yl]-1H-purin-6-one
CID 140972278
9-[(3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-sulfanylidene-1,7-dihydropurin-6-one
CID 135623714
N'-[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purin-9-ium-6-yl]-N,N-dimethylmethanimidamide
CID 135514149
2-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazine-3,5-dione
CID 3093507
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
(3aS,6R)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 130425860
1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide;1-[(6R,8R)-8-(hydroxymethyl)-3-methyl-2,4-dioxo-5a,6,8,8a-tetrahydrofuro[3,4-b][1,4]dioxepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 91609240

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one?
The IUPAC name of 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one (CID 135590409) is 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one.
What is the SMILES notation for 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one?
The canonical SMILES for 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one is CC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@@H]2[n+]1c[nH]c2c(=O)[nH]cnc21.
What is the InChIKey of 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one?
The InChIKey is LIEKLUBCIPVWQD-YWZCALJYSA-O. The full InChI is InChI=1S/C13H16N4O5/c1-13(2)21-8-6(3-18)20-12(9(8)22-13)17-5-16-7-10(17)14-4-15-11(7)19/h4-6,8-9,12,18H,3H2,1-2H3,(H,14,15,19)/p+1/t6-,8+,9+,12-/m0/s1.
What are the key properties of 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one?
9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one has a molecular weight of 309.30 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1,7-dihydropurin-9-ium-6-one is sourced from PubChem (CID 135590409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).