tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H33N6O8P — CID 147862472

About tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 147862472) has the molecular formula C28H33N6O8P and a molecular weight of 612.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 147862472
• Molecular Formula: C28H33N6O8P
• Molecular Weight: 612.58 g/mol
• Exact Mass: 612.21
• IUPAC Name: tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@H]1OC2[C@@H](n3cnc4c(N)ncnc43)C2(O)C1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33N6O8P/c1-15(26(36)41-27(2,3)4)33-43(38,42-18-11-7-9-16-8-5-6-10-17(16)18)39-12-19-22(35)28(37)21(23(28)40-19)34-14-32-20-24(29)30-13-31-25(20)34/h5-11,13-15,19,21-23,35,37H,12H2,1-4H3,(H,33,38)(H2,29,30,31)/t15-,19+,21+,22?,23?,28?,43?/m0/s1
• InChIKey: HWZABBDYBHDXFW-YANUZXBNSA-N
• XLogP: 2.50
• TPSA: 193.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.58
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 147862472) is tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@H]1OC2[C@@H](n3cnc4c(N)ncnc43)C2(O)C1O)Oc1cccc2ccccc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is HWZABBDYBHDXFW-YANUZXBNSA-N. The full InChI is InChI=1S/C28H33N6O8P/c1-15(26(36)41-27(2,3)4)33-43(38,42-18-11-7-9-16-8-5-6-10-17(16)18)39-12-19-22(35)28(37)21(23(28)40-19)34-14-32-20-24(29)30-13-31-25(20)34/h5-11,13-15,19,21-23,35,37H,12H2,1-4H3,(H,33,38)(H2,29,30,31)/t15-,19+,21+,22?,23?,28?,43?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 612.58 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[(3R,6R)-6-(6-aminopurin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-3-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 147862472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).