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

C88H144N35O28P5 — CID 162210749

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

2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 162210749) has the molecular formula C88H144N35O28P5 and a molecular weight of 2295.21 g/mol. Its IUPAC name is 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 162210749
• Molecular Formula: C88H144N35O28P5
• Molecular Weight: 2295.21 g/mol
• Exact Mass: 2293.96
• IUPAC Name: 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-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(=O)OC(C)C.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OC1CCCC1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O
• InChI: InChI=1S/C20H32N7O6P.2C18H30N7O6P.2C16H26N7O5P/c1-12(14(3)28)25-34(31,26-13(2)19(30)33-15-6-4-5-7-15)11-32-9-8-27-10-22-16-17(27)23-20(21)24-18(16)29;2*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/h10,12-13,15H,4-9,11H2,1-3H3,(H2,25,26,31)(H3,21,23,24,29);2*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)/t12-,13+,34?;11-,12+,32?;11-,12-,32?;9-,10+,29?;9-,10-/m000.0/s1
• InChIKey: ZSURHGGBOSCTOR-OQPBQWKCSA-N
• XLogP: 1.64
• TPSA: 898.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 48
• Rotatable Bonds: 58
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.21
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate (CID 162210749) is 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate.

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

The canonical SMILES for 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-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(=O)OC(C)C.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(=O)OC1CCCC1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)N[C@H](C)C(C)=O.

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

The InChIKey is ZSURHGGBOSCTOR-OQPBQWKCSA-N. The full InChI is InChI=1S/C20H32N7O6P.2C18H30N7O6P.2C16H26N7O5P/c1-12(14(3)28)25-34(31,26-13(2)19(30)33-15-6-4-5-7-15)11-32-9-8-27-10-22-16-17(27)23-20(21)24-18(16)29;2*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/h10,12-13,15H,4-9,11H2,1-3H3,(H2,25,26,31)(H3,21,23,24,29);2*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)/t12-,13+,34?;11-,12+,32?;11-,12-,32?;9-,10+,29?;9-,10-/m000.0/s1.

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

2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 2295.21 g/mol, XLogP of 1.64, 58 rotatable bonds, 20 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]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;cyclopentyl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 162210749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).