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

C12H20N3O8P — CID 134978565

IUPAC[(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2N1C=CC(N)NC1=O
InChIInChI=1S/C12H20N3O8P/c1-12(2)22-8-6(5-20-24(17,18)19)21-10(9(8)23-12)15-4-3-7(13)14-11(15)16/h3-4,6-10H,5,13H2,1-2H3,(H,14,16)(H2,17,18,19)/t6-,7?,8-,9-,10-/m1/s1
InChIKeyMMCLZXXDGDLMJB-HXURKHJASA-N
MW365.28 g/mol
LogP-0.84
Rot. Bonds4

About [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (PubChem CID 134978565) has the molecular formula C12H20N3O8P and a molecular weight of 365.28 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
PubChem CID134978565
Molecular FormulaC12H20N3O8P
Molecular Weight365.28 g/mol
Exact Mass365.10
IUPAC Name[(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2N1C=CC(N)NC1=O
InChIInChI=1S/C12H20N3O8P/c1-12(2)22-8-6(5-20-24(17,18)19)21-10(9(8)23-12)15-4-3-7(13)14-11(15)16/h3-4,6-10H,5,13H2,1-2H3,(H,14,16)(H2,17,18,19)/t6-,7?,8-,9-,10-/m1/s1
InChIKeyMMCLZXXDGDLMJB-HXURKHJASA-N
XLogP-0.84
TPSA152.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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

[(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
[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
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dihydrogen phosphate
CID 11221476
[(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
[(2R,3S,4R,5R)-5-(4-amino-3-methyl-2-oxo-4H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137348988
[[(2S,5R)-5-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129152323
[(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
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N-(1-methoxy-3-methyl-1-oxobutan-2-yl)phosphonamidic acid
CID 102478536
[(4R,6R,6aR)-2,2-dimethyl-4-(2-methylidene-4-oxopyrimidin-1-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate;[(2R,3S,4R,5R)-5-[6-(3-butoxypropylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 160649353
[(3aS,4R,6S)-4-(3-carbamoylphenyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 168832144
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N-(3-hydroxy-1-methoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 102478537
[(3aR,4R,6R,6aR)-4-(4-cyano-1,3-thiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 10067187

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate (CID 134978565) is [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)O)O[C@H]2N1C=CC(N)NC1=O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate?
The InChIKey is MMCLZXXDGDLMJB-HXURKHJASA-N. The full InChI is InChI=1S/C12H20N3O8P/c1-12(2)22-8-6(5-20-24(17,18)19)21-10(9(8)23-12)15-4-3-7(13)14-11(15)16/h3-4,6-10H,5,13H2,1-2H3,(H,14,16)(H2,17,18,19)/t6-,7?,8-,9-,10-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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-oxo-1,6-dihydropyrimidin-3-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 365.28 g/mol, XLogP of -0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(6-amino-2-oxo-1,6-dihydropyrimidin-3-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 134978565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).