tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

C45H72N6O13Si2 — CID 135033019

About tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate

tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 135033019) has the molecular formula C45H72N6O13Si2 and a molecular weight of 961.27 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 135033019
• Molecular Formula: C45H72N6O13Si2
• Molecular Weight: 961.27 g/mol
• Exact Mass: 960.47
• IUPAC Name: tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: CCC1(CC)OC2C(O1)[C@@H](CN=[N+]=[N-])O[C@H]2O[C@@H](C(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C45H72N6O13Si2/c1-16-45(17-2)60-31-28(25-47-50-46)57-39(36(31)61-45)59-32(30(38(53)62-42(3,4)5)49-41(55)56-26-27-21-19-18-20-22-27)33-34(63-65(12,13)43(6,7)8)35(64-66(14,15)44(9,10)11)37(58-33)51-24-23-29(52)48-40(51)54/h18-24,28,30-37,39H,16-17,25-26H2,1-15H3,(H,49,55)(H,48,52,54)/t28-,30?,31?,32+,33-,34?,35?,36?,37-,39+/m1/s1
• InChIKey: DMWNEFNNQINGIY-XWOZIXCMSA-N
• XLogP: 7.57
• TPSA: 232.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.27
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate (CID 135033019) is tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is CCC1(CC)OC2C(O1)[C@@H](CN=[N+]=[N-])O[C@H]2O[C@@H](C(NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is DMWNEFNNQINGIY-XWOZIXCMSA-N. The full InChI is InChI=1S/C45H72N6O13Si2/c1-16-45(17-2)60-31-28(25-47-50-46)57-39(36(31)61-45)59-32(30(38(53)62-42(3,4)5)49-41(55)56-26-27-21-19-18-20-22-27)33-34(63-65(12,13)43(6,7)8)35(64-66(14,15)44(9,10)11)37(58-33)51-24-23-29(52)48-40(51)54/h18-24,28,30-37,39H,16-17,25-26H2,1-15H3,(H,49,55)(H,48,52,54)/t28-,30?,31?,32+,33-,34?,35?,36?,37-,39+/m1/s1.

What are the key properties of tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate?

tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 961.27 g/mol, XLogP of 7.57, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(4S,6R)-6-(azidomethyl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]-3-[(2R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 135033019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).