bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one — IUPAC name, SMILES, InChIKey & properties

Name: bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one

bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157148581) has the molecular formula C90H136N33O26P5 and a molecular weight of 2251.15 g/mol. Its IUPAC name is bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name	bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID	157148581
Molecular Formula	C90H136N33O26P5
Molecular Weight	2251.15 g/mol
Exact Mass	2249.90
IUPAC Name	bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILES	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.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.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1)OCc1ccccc1
InChI	InChI=1S/C26H32N5O6P.4C16H26N7O5P/c1-2-22(35-15-20-9-5-3-6-10-20)17-37-38(33,36-16-21-11-7-4-8-12-21)19-34-14-13-31-18-28-23-24(31)29-26(27)30-25(23)32;41-9(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/h3-12,18,22H,2,13-17,19H2,1H3,(H3,27,29,30,32);47,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,26)/t;29-,10+,29?;29-,10-/m...00/s1
InChIKey	AKZKHYMMXCGNPG-RNYMGVFQSA-N
XLogP	4.11
TPSA	839.94 Å²
H-Bond Donors	18
H-Bond Acceptors	46
Rotatable Bonds	59
Heavy Atoms	154
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.15
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Analyze bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157148581) is bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is 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.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.CCC(COP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is AKZKHYMMXCGNPG-RNYMGVFQSA-N. The full InChI is InChI=1S/C26H32N5O6P.4C16H26N7O5P/c1-2-22(35-15-20-9-5-3-6-10-20)17-37-38(33,36-16-21-11-7-4-8-12-21)19-34-14-13-31-18-28-23-24(31)29-26(27)30-25(23)32;4*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/h3-12,18,22H,2,13-17,19H2,1H3,(H3,27,29,30,32);4*7,9-10H,5-6,8H2,1-4H3,(H2,21,22,27)(H3,17,19,20,26)/t;2*9-,10+,29?;2*9-,10-/m...00/s1.

What are the key properties of bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one?

Where does this data come from?

All data for bis(2-amino-9-[2-[bis[[(2S)-3-oxobutan-2-yl]amino]phosphorylmethoxy]ethyl]-1H-purin-6-one);bis(2-amino-9-[2-[[[[(2R)-3-oxobutan-2-yl]amino]-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[phenylmethoxy(2-phenylmethoxybutoxy)phosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157148581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).