bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane

C130H205GaGdN34O50P4+3 — CID 161017093

About bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane

bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane (PubChem CID 161017093) has the molecular formula C130H205GaGdN34O50P4+3 and a molecular weight of 3393.33 g/mol. Its IUPAC name is bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane.

Molecular Properties

• Compound Name: bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane
• PubChem CID: 161017093
• Molecular Formula: C130H205GaGdN34O50P4+3
• Molecular Weight: 3393.33 g/mol
• Exact Mass: 3392.20
• IUPAC Name: bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(C)CCN(C)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(C)CCN(C)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.O=C=O.O=C=O.O=C=O.O=C=O.[68GaH3].[Gd+3]
• InChI: InChI=1S/2C63H101N17O21P2.4CO2.Ga.Gd.3H/c2*1-41(81)65-22-14-15-44(71-62(89)100-63(2,3)4)58(86)70-45(33-42-16-18-43(94-9)19-17-42)59(87)73-53-48(99-60(55(53)85)80-40-69-54-56(74(5)6)67-39-68-57(54)80)38-97-103(92,93)101-46-34-51(79-23-20-49(64)72-61(79)88)98-47(46)37-96-102(90,91)95-32-13-11-10-12-21-66-50(82)35-77-28-26-75(7)24-25-76(8)27-29-78(31-30-77)36-52(83)84;4*2-1-3;;;;;/h2*16-20,23,39-40,44-48,51,53,55,60,85H,10-15,21-22,24-38H2,1-9H3,(H,65,81)(H,66,82)(H,70,86)(H,71,89)(H,73,87)(H,83,84)(H,90,91)(H,92,93)(H2,64,72,88);;;;;;;;;/q;;;;;;;+3;;;/t2*44-,45+,46?,47-,48-,51-,53?,55+,60-;;;;;;;;;/m11........./s1/i;;;;;;1-2
• InChIKey: TXWGANZQQBCTGF-WYCHFLGHSA-N
• XLogP: -3.15
• TPSA: 1080.92 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 68
• Rotatable Bonds: 70
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3393.33
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	68

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane?

The IUPAC name of bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane (CID 161017093) is bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane.

What is the SMILES notation for bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane?

The canonical SMILES for bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane is COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(C)CCN(C)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(C)CCN(C)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.O=C=O.O=C=O.O=C=O.O=C=O.[68GaH3].[Gd+3].

What is the InChIKey of bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane?

The InChIKey is TXWGANZQQBCTGF-WYCHFLGHSA-N. The full InChI is InChI=1S/2C63H101N17O21P2.4CO2.Ga.Gd.3H/c2*1-41(81)65-22-14-15-44(71-62(89)100-63(2,3)4)58(86)70-45(33-42-16-18-43(94-9)19-17-42)59(87)73-53-48(99-60(55(53)85)80-40-69-54-56(74(5)6)67-39-68-57(54)80)38-97-103(92,93)101-46-34-51(79-23-20-49(64)72-61(79)88)98-47(46)37-96-102(90,91)95-32-13-11-10-12-21-66-50(82)35-77-28-26-75(7)24-25-76(8)27-29-78(31-30-77)36-52(83)84;4*2-1-3;;;;;/h2*16-20,23,39-40,44-48,51,53,55,60,85H,10-15,21-22,24-38H2,1-9H3,(H,65,81)(H,66,82)(H,70,86)(H,71,89)(H,73,87)(H,83,84)(H,90,91)(H,92,93)(H2,64,72,88);;;;;;;;;/q;;;;;;;+3;;;/t2*44-,45+,46?,47-,48-,51-,53?,55+,60-;;;;;;;;;/m11........./s1/i;;;;;;1-2;;;;.

What are the key properties of bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane?

bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane has a molecular weight of 3393.33 g/mol, XLogP of -3.15, 70 rotatable bonds, 20 hydrogen bond donors, and 68 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);tetrakis(carbon dioxide);gadolinium(3+);gallane is sourced from PubChem (CID 161017093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).