9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)

C76H94N34O31P2 — CID 159118786

About 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)

9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate) (PubChem CID 159118786) has the molecular formula C76H94N34O31P2 and a molecular weight of 2041.74 g/mol. Its IUPAC name is 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate).

Molecular Properties

• Compound Name: 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
• PubChem CID: 159118786
• Molecular Formula: C76H94N34O31P2
• Molecular Weight: 2041.74 g/mol
• Exact Mass: 2040.63
• IUPAC Name: 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)
• SMILES: COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](CO)(N=[N+]=[N-])[C@H]2O1.COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)(N=[N+]=[N-])[C@H]2O1.COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)(N=[N+]=[N-])[C@H]2O1.[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/2C27H34N9O10P.C12H14N8O6.C10H12N8O5/c2*1-15(24(38)42-16-9-5-3-6-10-16)33-47(39,46-17-11-7-4-8-12-17)41-13-27(34-35-29)20-19(43-26(40-2)44-20)23(45-27)36-14-30-18-21(36)31-25(28)32-22(18)37;1-23-11-24-5-6(25-11)12(2-21,18-19-14)26-9(5)20-3-15-4-7(20)16-10(13)17-8(4)22;11-9-14-6-3(7(22)15-9)13-2-18(6)8-4(20)5(21)10(1-19,23-8)16-17-12/h2*4,7-8,11-12,14-16,19-20,23,26H,3,5-6,9-10,13H2,1-2H3,(H,33,39)(H3,28,31,32,37);3,5-6,9,11,21H,2H2,1H3,(H3,13,16,17,22);2,4-5,8,19-21H,1H2,(H3,11,14,15,22)/t2*15-,19+,20-,23+,26?,27+,47?;5-,6+,9-,11?,12-;4-,5+,8-,10-/m0011/s1
• InChIKey: KFKPNHHFZCCKBI-RCIYQVTOSA-N
• XLogP: 2.91
• TPSA: 902.03 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 51
• Rotatable Bonds: 31
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.74
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	51

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

The IUPAC name of 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate) (CID 159118786) is 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate).

What is the SMILES notation for 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

The canonical SMILES for 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate) is COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](CO)(N=[N+]=[N-])[C@H]2O1.COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)(N=[N+]=[N-])[C@H]2O1.COC1O[C@H]2[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)Oc3ccccc3)(N=[N+]=[N-])[C@H]2O1.[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

The InChIKey is KFKPNHHFZCCKBI-RCIYQVTOSA-N. The full InChI is InChI=1S/2C27H34N9O10P.C12H14N8O6.C10H12N8O5/c2*1-15(24(38)42-16-9-5-3-6-10-16)33-47(39,46-17-11-7-4-8-12-17)41-13-27(34-35-29)20-19(43-26(40-2)44-20)23(45-27)36-14-30-18-21(36)31-25(28)32-22(18)37;1-23-11-24-5-6(25-11)12(2-21,18-19-14)26-9(5)20-3-15-4-7(20)16-10(13)17-8(4)22;11-9-14-6-3(7(22)15-9)13-2-18(6)8-4(20)5(21)10(1-19,23-8)16-17-12/h2*4,7-8,11-12,14-16,19-20,23,26H,3,5-6,9-10,13H2,1-2H3,(H,33,39)(H3,28,31,32,37);3,5-6,9,11,21H,2H2,1H3,(H3,13,16,17,22);2,4-5,8,19-21H,1H2,(H3,11,14,15,22)/t2*15-,19+,20-,23+,26?,27+,47?;5-,6+,9-,11?,12-;4-,5+,8-,10-/m0011/s1.

What are the key properties of 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate)?

9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate) has a molecular weight of 2041.74 g/mol, XLogP of 2.91, 31 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aS,4R,6R,6aR)-4-azido-4-(hydroxymethyl)-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]-2-amino-1H-purin-6-one;2-amino-9-[(2R,3R,4S,5R)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;bis(cyclohexyl (2S)-2-[[[(3aS,4R,6R,6aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-2-methoxy-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methoxy-phenoxyphosphoryl]amino]propanoate) is sourced from PubChem (CID 159118786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).