[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

C15H18N5O7P — CID 23656772

IUPAC[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C15H18N5O7P/c1-4-8-18-12(16)9-13(19-8)20(6-17-9)14-11-10(26-15(2,3)27-11)7(25-14)5-24-28(21,22)23/h1,6-7,10-11,14H,5H2,2-3H3,(H2,16,18,19)(H2,21,22,23)/t7-,10-,11-,14-/m1/s1
InChIKeyKYTSSBHPLVSCHC-FRJWGUMJSA-N
MW411.31 g/mol
LogP-0.08
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate

[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 23656772) has the molecular formula C15H18N5O7P and a molecular weight of 411.31 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
PubChem CID23656772
Molecular FormulaC15H18N5O7P
Molecular Weight411.31 g/mol
Exact Mass411.09
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESC#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1
InChIInChI=1S/C15H18N5O7P/c1-4-8-18-12(16)9-13(19-8)20(6-17-9)14-11-10(26-15(2,3)27-11)7(25-14)5-24-28(21,22)23/h1,6-7,10-11,14H,5H2,2-3H3,(H2,16,18,19)(H2,21,22,23)/t7-,10-,11-,14-/m1/s1
InChIKeyKYTSSBHPLVSCHC-FRJWGUMJSA-N
XLogP-0.08
TPSA164.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 137108384
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[4-[6-amino-2-[3-[[2-(3-but-3-ynyldiazirin-3-yl)acetyl]amino]prop-1-ynyl]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-morpholin-4-ylphosphinic acid
CID 166913022
[(4R,6R)-4-(4-amino-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 134867420
9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurine-2-carbonitrile
CID 58178622
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
[(2R,3S,4R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46877350
N-[3-[9-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 168832111
9-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-hex-1-ynylpurin-6-amine
CID 14999730
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
[(2R,3S,4S,5S)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 42066898
[(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 87391881

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 23656772) is [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is C#Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@H]4OC(C)(C)O[C@H]43)c2n1.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The InChIKey is KYTSSBHPLVSCHC-FRJWGUMJSA-N. The full InChI is InChI=1S/C15H18N5O7P/c1-4-8-18-12(16)9-13(19-8)20(6-17-9)14-11-10(26-15(2,3)27-11)7(25-14)5-24-28(21,22)23/h1,6-7,10-11,14H,5H2,2-3H3,(H2,16,18,19)(H2,21,22,23)/t7-,10-,11-,14-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate has a molecular weight of 411.31 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 23656772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).