1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C57H71N9O17 — CID 157338814

About 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 157338814) has the molecular formula C57H71N9O17 and a molecular weight of 1154.24 g/mol. Its IUPAC name is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 157338814
• Molecular Formula: C57H71N9O17
• Molecular Weight: 1154.24 g/mol
• Exact Mass: 1153.50
• IUPAC Name: 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• SMILES: CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@]2(C)O1.COc1ccc(C(Nc2ccn([C@@H]3O[C@H](CO)C4OC(C)(C)O[C@@]43C)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C34H37N3O7.C13H19N3O5.C10H15N3O5/c1-32(2)43-29-27(21-38)42-30(33(29,3)44-32)37-20-19-28(35-31(37)39)36-34(22-9-7-6-8-10-22,23-11-15-25(40-4)16-12-23)24-13-17-26(41-5)18-14-24;1-12(2)20-9-7(6-17)19-10(13(9,3)21-12)16-5-4-8(14)15-11(16)18;1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h6-20,27,29-30,38H,21H2,1-5H3,(H,35,36,39);4-5,7,9-10,17H,6H2,1-3H3,(H2,14,15,18);2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t27-,29?,30-,33+;7-,9?,10-,13+;5-,7?,8-,10+/m111/s1
• InChIKey: BGDROZVNWSOROL-WSQOMQKNSA-N
• XLogP: 1.92
• TPSA: 352.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 13
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.24
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 157338814) is 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is CC1(C)OC2[C@@H](CO)O[C@@H](n3ccc(N)nc3=O)[C@@]2(C)O1.COc1ccc(C(Nc2ccn([C@@H]3O[C@H](CO)C4OC(C)(C)O[C@@]43C)c(=O)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.C[C@]1(O)C(O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The InChIKey is BGDROZVNWSOROL-WSQOMQKNSA-N. The full InChI is InChI=1S/C34H37N3O7.C13H19N3O5.C10H15N3O5/c1-32(2)43-29-27(21-38)42-30(33(29,3)44-32)37-20-19-28(35-31(37)39)36-34(22-9-7-6-8-10-22,23-11-15-25(40-4)16-12-23)24-13-17-26(41-5)18-14-24;1-12(2)20-9-7(6-17)19-10(13(9,3)21-12)16-5-4-8(14)15-11(16)18;1-10(17)7(15)5(4-14)18-8(10)13-3-2-6(11)12-9(13)16/h6-20,27,29-30,38H,21H2,1-5H3,(H,35,36,39);4-5,7,9-10,17H,6H2,1-3H3,(H2,14,15,18);2-3,5,7-8,14-15,17H,4H2,1H3,(H2,11,12,16)/t27-,29?,30-,33+;7-,9?,10-,13+;5-,7?,8-,10+/m111/s1.

What are the key properties of 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 1154.24 g/mol, XLogP of 1.92, 13 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-aminopyrimidin-2-one;1-[(3aS,4R,6R)-6-(hydroxymethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-4-[[bis(4-methoxyphenyl)-phenylmethyl]amino]pyrimidin-2-one;4-amino-1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 157338814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).