2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 157173871) has the molecular formula C79H103N25O20P4 and a molecular weight of 1846.74 g/mol. Its IUPAC name is 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
PubChem CID	157173871
Molecular Formula	C79H103N25O20P4
Molecular Weight	1846.74 g/mol
Exact Mass	1845.68
IUPAC Name	2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one
SMILES	CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C(C)=O)cc1
InChI	InChI=1S/C20H24N7O5P.2C20H27N6O5P.C19H25N6O5P/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;21-13-4-6-16(7-5-13)10-31-32(29,25-14(2)15(3)27)12-30-9-8-26-11-22-17-18(26)23-20(21)24-19(17)28;1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);24-7,11,14H,8-10,12H2,1-3H3,(H,25,29)(H3,21,23,24,28);3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27)/t;;;13-,31?/m...0/s1
InChIKey	ANUAJBFYXLBRPV-OCGIIWIESA-N
XLogP	7.78
TPSA	621.24 Å²
H-Bond Donors	12
H-Bond Acceptors	36
Rotatable Bonds	44
Heavy Atoms	128
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.74
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

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'}

Analyze 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one (CID 157173871) is 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)C(C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccc(C)cc1.CC(=O)[C@H](C)NP(=O)(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1ccccc1.[C-]#[N+]c1ccc(COP(=O)(COCCn2cnc3c(=O)[nH]c(N)nc32)NC(C)C(C)=O)cc1.

What is the InChIKey of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

The InChIKey is ANUAJBFYXLBRPV-OCGIIWIESA-N. The full InChI is InChI=1S/C20H24N7O5P.2C20H27N6O5P.C19H25N6O5P/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;2*1-13-4-6-16(7-5-13)10-31-32(29,25-14(2)15(3)27)12-30-9-8-26-11-22-17-18(26)23-20(21)24-19(17)28;1-13(14(2)26)24-31(28,30-10-15-6-4-3-5-7-15)12-29-9-8-25-11-21-16-17(25)22-19(20)23-18(16)27/h4-7,11,13H,8-10,12H2,1-2H3,(H,26,30)(H3,21,24,25,29);2*4-7,11,14H,8-10,12H2,1-3H3,(H,25,29)(H3,21,23,24,28);3-7,11,13H,8-10,12H2,1-2H3,(H,24,28)(H3,20,22,23,27)/t;;;13-,31?/m...0/s1.

What are the key properties of 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one?

Where does this data come from?

All data for 2-amino-9-[2-[[(4-isocyanophenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one;bis(2-amino-9-[2-[[(4-methylphenyl)methoxy-(3-oxobutan-2-ylamino)phosphoryl]methoxy]ethyl]-1H-purin-6-one);2-amino-9-[2-[[[[(2S)-3-oxobutan-2-yl]amino]-phenylmethoxyphosphoryl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 157173871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).