[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)

C36H47N11O20P4Y2 — CID 158860646

About [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)

[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium) (PubChem CID 158860646) has the molecular formula C36H47N11O20P4Y2 and a molecular weight of 1255.54 g/mol. Its IUPAC name is [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium).

Molecular Properties

• Compound Name: [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)
• PubChem CID: 158860646
• Molecular Formula: C36H47N11O20P4Y2
• Molecular Weight: 1255.54 g/mol
• Exact Mass: 1255.01
• IUPAC Name: [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)
• SMILES: CN(C)c1ccc(C2OC3C(O2)[C@@H](CO[PH](=O)O)O[C@H]3n2cnc3c(=O)[nH]c(N)nc32)cc1.Nc1nc2c(ncn2[C@@H]2O[C@H](CO[PH](=O)O)C3OC(c4ccccc4)OC32)c(=O)[nH]1.O=[PH](O)O.O=[PH](O)O.[Y].[Y]
• InChI: InChI=1S/C19H23N6O7P.C17H18N5O7P.2H3O3P.2Y/c1-24(2)10-5-3-9(4-6-10)18-31-13-11(7-29-33(27)28)30-17(14(13)32-18)25-8-21-12-15(25)22-19(20)23-16(12)26;18-17-20-13-10(14(23)21-17)19-7-22(13)15-12-11(9(27-15)6-26-30(24)25)28-16(29-12)8-4-2-1-3-5-8;2*1-4(2)3;;/h3-6,8,11,13-14,17-18,33H,7H2,1-2H3,(H,27,28)(H3,20,22,23,26);1-5,7,9,11-12,15-16,30H,6H2,(H,24,25)(H3,18,20,21,23);2*4H,(H2,1,2,3);;/t11-,13?,14?,17-,18?;9-,11?,12?,15-,16?;;;;/m11..../s1
• InChIKey: JAPLGDPVOJOBKC-GAHREFHUSA-N
• XLogP: -0.26
• TPSA: 445.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.54
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)?

The IUPAC name of [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium) (CID 158860646) is [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium).

What is the SMILES notation for [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)?

The canonical SMILES for [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium) is CN(C)c1ccc(C2OC3C(O2)[C@@H](CO[PH](=O)O)O[C@H]3n2cnc3c(=O)[nH]c(N)nc32)cc1.Nc1nc2c(ncn2[C@@H]2O[C@H](CO[PH](=O)O)C3OC(c4ccccc4)OC32)c(=O)[nH]1.O=[PH](O)O.O=[PH](O)O.[Y].[Y].

What is the InChIKey of [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)?

The InChIKey is JAPLGDPVOJOBKC-GAHREFHUSA-N. The full InChI is InChI=1S/C19H23N6O7P.C17H18N5O7P.2H3O3P.2Y/c1-24(2)10-5-3-9(4-6-10)18-31-13-11(7-29-33(27)28)30-17(14(13)32-18)25-8-21-12-15(25)22-19(20)23-16(12)26;18-17-20-13-10(14(23)21-17)19-7-22(13)15-12-11(9(27-15)6-26-30(24)25)28-16(29-12)8-4-2-1-3-5-8;2*1-4(2)3;;/h3-6,8,11,13-14,17-18,33H,7H2,1-2H3,(H,27,28)(H3,20,22,23,26);1-5,7,9,11-12,15-16,30H,6H2,(H,24,25)(H3,18,20,21,23);2*4H,(H2,1,2,3);;/t11-,13?,14?,17-,18?;9-,11?,12?,15-,16?;;;;/m11..../s1.

What are the key properties of [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium)?

[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium) has a molecular weight of 1255.54 g/mol, XLogP of -0.26, 11 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-[4-(dimethylamino)phenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;[(4R,6R)-4-(2-amino-6-oxo-1H-purin-9-yl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxyphosphinic acid;phosphonic acid;bis(yttrium) is sourced from PubChem (CID 158860646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).