[(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride

C63H87Cl2N17O23 — CID 157139589

About [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride

[(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride (PubChem CID 157139589) has the molecular formula C63H87Cl2N17O23 and a molecular weight of 1521.39 g/mol. Its IUPAC name is [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
• PubChem CID: 157139589
• Molecular Formula: C63H87Cl2N17O23
• Molecular Weight: 1521.39 g/mol
• Exact Mass: 1519.55
• IUPAC Name: [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride
• SMILES: CC(=O)C[C@H](C(=O)OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C2OC(C)(C)O[C@@H]21)C(C)C.CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.CC1(C)OC2[C@H](n3ccc4c(=O)[nH]c(N)nc43)O[C@H](CO)[C@H]2O1.Cl.Cl.Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C22H30N4O7.C16H23N5O6.C14H18N4O5.C11H14N4O5.2ClH/c1-10(2)13(8-11(3)27)20(29)30-9-14-15-16(33-22(4,5)32-15)19(31-14)26-7-6-12-17(26)24-21(23)25-18(12)28;1-6(2)9(17)15(25)26-5-8-10(22)11(23)14(27-8)21-4-3-7-12(21)19-16(18)20-13(7)24;1-14(2)22-8-7(5-19)21-12(9(8)23-14)18-4-3-6-10(18)16-13(15)17-11(6)20;12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10;;/h6-7,10,13-16,19H,8-9H2,1-5H3,(H3,23,24,25,28);3-4,6,8-11,14,22-23H,5,17H2,1-2H3,(H3,18,19,20,24);3-4,7-9,12,19H,5H2,1-2H3,(H3,15,16,17,20);1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19);2*1H/t13-,14+,15+,16?,19+;8-,9+,10-,11-,14-;7-,8-,9?,12-;5-,6-,7-,10-;;/m0111../s1
• InChIKey: JYLCSURAMUTMJI-ZBCXOMKOSA-N
• XLogP: -1.55
• TPSA: 597.71 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1521.39
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride?

The IUPAC name of [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride (CID 157139589) is [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride.

What is the SMILES notation for [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride?

The canonical SMILES for [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride is CC(=O)C[C@H](C(=O)OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)C2OC(C)(C)O[C@@H]21)C(C)C.CC(C)[C@H](N)C(=O)OC[C@H]1O[C@@H](n2ccc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.CC1(C)OC2[C@H](n3ccc4c(=O)[nH]c(N)nc43)O[C@H](CO)[C@H]2O1.Cl.Cl.Nc1nc2c(ccn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride?

The InChIKey is JYLCSURAMUTMJI-ZBCXOMKOSA-N. The full InChI is InChI=1S/C22H30N4O7.C16H23N5O6.C14H18N4O5.C11H14N4O5.2ClH/c1-10(2)13(8-11(3)27)20(29)30-9-14-15-16(33-22(4,5)32-15)19(31-14)26-7-6-12-17(26)24-21(23)25-18(12)28;1-6(2)9(17)15(25)26-5-8-10(22)11(23)14(27-8)21-4-3-7-12(21)19-16(18)20-13(7)24;1-14(2)22-8-7(5-19)21-12(9(8)23-14)18-4-3-6-10(18)16-13(15)17-11(6)20;12-11-13-8-4(9(19)14-11)1-2-15(8)10-7(18)6(17)5(3-16)20-10;;/h6-7,10,13-16,19H,8-9H2,1-5H3,(H3,23,24,25,28);3-4,6,8-11,14,22-23H,5,17H2,1-2H3,(H3,18,19,20,24);3-4,7-9,12,19H,5H2,1-2H3,(H3,15,16,17,20);1-2,5-7,10,16-18H,3H2,(H3,12,13,14,19);2*1H/t13-,14+,15+,16?,19+;8-,9+,10-,11-,14-;7-,8-,9?,12-;5-,6-,7-,10-;;/m0111../s1.

What are the key properties of [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride?

[(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride has a molecular weight of 1521.39 g/mol, XLogP of -1.55, 16 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,6aR)-4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-4-oxo-2-propan-2-ylpentanoate;7-[(4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,3-d]pyrimidin-4-one;2-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3S,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate;dihydrochloride is sourced from PubChem (CID 157139589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).