2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate

C70H106N28O21P4 — CID 158008824

About 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate

2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 158008824) has the molecular formula C70H106N28O21P4 and a molecular weight of 1799.69 g/mol. Its IUPAC name is 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 158008824
• Molecular Formula: C70H106N28O21P4
• Molecular Weight: 1799.69 g/mol
• Exact Mass: 1798.70
• IUPAC Name: 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OC(C)C.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N[C@H](C)C(C)=O)cc1
• InChI: InChI=1S/C20H24N7O5P.C18H30N7O6P.2C16H26N7O5P/c1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29;1-10(2)31-17(28)12(4)24-32(29,23-11(3)13(5)26)9-30-7-6-25-8-20-14-15(25)21-18(19)22-16(14)27;2*1-9(11(3)24)21-29(27,22-10(2)12(4)25)8-28-6-5-23-7-18-13-14(23)19-16(17)20-15(13)26/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);8,10-12H,6-7,9H2,1-5H3,(H2,23,24,29)(H3,19,21,22,27);2*7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,26)/t13-,33?;11-,12-,32?;9-,10+,29?;9-,10-/m11.1/s1
• InChIKey: FEQATCQSTDVBPP-XMRHNRMSSA-N
• XLogP: 2.58
• TPSA: 690.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 37
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.69
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (CID 158008824) is 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate is CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OC(C)C.CC(=O)[C@@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)N[C@H](C)C(C)=O)cc1.

What is the InChIKey of 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is FEQATCQSTDVBPP-XMRHNRMSSA-N. The full InChI is InChI=1S/C20H24N7O5P.C18H30N7O6P.2C16H26N7O5P/c1-13(14(2)28)26-33(30,32-10-15-4-6-16(22-3)7-5-15)12-31-9-8-27-11-23-17-18(27)24-20(21)25-19(17)29;1-10(2)31-17(28)12(4)24-32(29,23-11(3)13(5)26)9-30-7-6-25-8-20-14-15(25)21-18(19)22-16(14)27;2*1-9(11(3)24)21-29(27,22-10(2)12(4)25)8-28-6-5-23-7-18-13-14(23)19-16(17)20-15(13)26/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);8,10-12H,6-7,9H2,1-5H3,(H2,23,24,29)(H3,19,21,22,27);2*7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,26)/t13-,33?;11-,12-,32?;9-,10+,29?;9-,10-/m11.1/s1.

What are the key properties of 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate?

2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 1799.69 g/mol, XLogP of 2.58, 45 rotatable bonds, 15 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[bis[[(2R)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[(4-isocyanophenyl)methoxy-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2R)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 158008824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).