[(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

C40H62N9O24P3 — CID 160649353

About [(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

[(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 (PubChem CID 160649353) has the molecular formula C40H62N9O24P3 and a molecular weight of 1145.90 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 160649353
• Molecular Formula: C40H62N9O24P3
• Molecular Weight: 1145.90 g/mol
• Exact Mass: 1145.31
• IUPAC Name: [(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
• SMILES: C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(C)(C)OC12.CCCCOCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C17H28N5O8P.C13H19N2O8P.C10H15N2O8P/c1-2-3-6-28-7-4-5-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(30-17)8-29-31(25,26)27;1-7-14-9(16)4-5-15(7)12-11-10(22-13(2,3)23-11)8(21-12)6-20-24(17,18)19;1-5-11-7(13)2-3-12(5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h9-11,13-14,17,23-24H,2-8H2,1H3,(H,18,19,20)(H2,25,26,27);4-5,8,10-12H,1,6H2,2-3H3,(H,14,16)(H2,17,18,19);2-3,6,8-10,14-15H,1,4H2,(H,11,13)(H2,16,17,18)/t11-,13-,14-,17-;8-,10-,11?,12-;6-,8-,9?,10-/m111/s1
• InChIKey: RKFFIUBHYQKJNN-CITUYSBISA-N
• XLogP: -2.11
• TPSA: 456.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.90
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)C1O.C=C1NC(=O)C=CN1[C@@H]1O[C@H](COP(=O)(O)O)[C@H]2OC(C)(C)OC12.CCCCOCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.

What is the InChIKey of [(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?

The InChIKey is RKFFIUBHYQKJNN-CITUYSBISA-N. The full InChI is InChI=1S/C17H28N5O8P.C13H19N2O8P.C10H15N2O8P/c1-2-3-6-28-7-4-5-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(30-17)8-29-31(25,26)27;1-7-14-9(16)4-5-15(7)12-11-10(22-13(2,3)23-11)8(21-12)6-20-24(17,18)19;1-5-11-7(13)2-3-12(5)10-9(15)8(14)6(20-10)4-19-21(16,17)18/h9-11,13-14,17,23-24H,2-8H2,1H3,(H,18,19,20)(H2,25,26,27);4-5,8,10-12H,1,6H2,2-3H3,(H,14,16)(H2,17,18,19);2-3,6,8-10,14-15H,1,4H2,(H,11,13)(H2,16,17,18)/t11-,13-,14-,17-;8-,10-,11?,12-;6-,8-,9?,10-/m111/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1145.90 g/mol, XLogP of -2.11, 20 rotatable bonds, 13 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 160649353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).